Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/fps_from_att_k1_yes_prob_feats_no_mpnn_from_binary_cross_entropy/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/fps_from_att_k1_yes_prob_feats_no_mpnn_from_binary_cross_entropy/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 2,
 'device': device(type='cuda', index=0),
 'dropout': 0.15000000000000002,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/fps_from_att_k1_yes_prob/train_binary_cross_entropy.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1100,
 'ffn_num_layers': 3,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 0,
 'grad_clip': None,
 'hidden_size': 1100,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'binary_cross_entropy',
 'metrics': ['binary_cross_entropy'],
 'minimize_score': True,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/fps_from_att_k1_yes_prob_feats_no_mpnn_from_binary_cross_entropy',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/fps_from_att_k1_yes_prob/test_binary_cross_entropy.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/fps_from_att_k1_yes_prob/val_binary_cross_entropy.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.440882
Epoch 1
Validation binary_cross_entropy = 0.398546
Epoch 2
Validation binary_cross_entropy = 0.502574
Epoch 3
Validation binary_cross_entropy = 0.565641
Epoch 4
Loss = 5.6967e-01, PNorm = 39.7584, GNorm = 3.1907, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.337109
Epoch 5
Validation binary_cross_entropy = 0.505103
Epoch 6
Validation binary_cross_entropy = 0.489656
Epoch 7
Validation binary_cross_entropy = 0.312397
Epoch 8
Validation binary_cross_entropy = 0.433197
Epoch 9
Loss = 4.0939e-01, PNorm = 39.8720, GNorm = 3.4406, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.450814
Epoch 10
Validation binary_cross_entropy = 0.353262
Epoch 11
Validation binary_cross_entropy = 0.455927
Epoch 12
Validation binary_cross_entropy = 0.457804
Epoch 13
Validation binary_cross_entropy = 0.383491
Epoch 14
Loss = 3.0287e-01, PNorm = 40.0216, GNorm = 3.2293, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.457672
Epoch 15
Validation binary_cross_entropy = 0.404009
Epoch 16
Validation binary_cross_entropy = 0.375180
Epoch 17
Validation binary_cross_entropy = 0.423111
Epoch 18
Validation binary_cross_entropy = 0.439925
Epoch 19
Loss = 2.4865e-01, PNorm = 40.1641, GNorm = 1.9243, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.365009
Epoch 20
Validation binary_cross_entropy = 0.382485
Epoch 21
Validation binary_cross_entropy = 0.473642
Epoch 22
Validation binary_cross_entropy = 0.349303
Epoch 23
Validation binary_cross_entropy = 0.362109
Epoch 24
Loss = 2.9270e-01, PNorm = 40.2845, GNorm = 2.3053, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.469079
Epoch 25
Validation binary_cross_entropy = 0.416451
Epoch 26
Validation binary_cross_entropy = 0.331225
Epoch 27
Validation binary_cross_entropy = 0.325387
Epoch 28
Validation binary_cross_entropy = 0.499206
Epoch 29
Loss = 2.9235e-01, PNorm = 40.3958, GNorm = 2.6866, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.465197
Epoch 30
Validation binary_cross_entropy = 0.325442
Epoch 31
Validation binary_cross_entropy = 0.312464
Epoch 32
Validation binary_cross_entropy = 0.405819
Epoch 33
Validation binary_cross_entropy = 0.473241
Epoch 34
Loss = 2.2491e-01, PNorm = 40.5058, GNorm = 1.8286, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.409178
Epoch 35
Validation binary_cross_entropy = 0.368495
Epoch 36
Validation binary_cross_entropy = 0.352468
Epoch 37
Validation binary_cross_entropy = 0.343897
Epoch 38
Validation binary_cross_entropy = 0.471758
Epoch 39
Loss = 1.5288e-01, PNorm = 40.6005, GNorm = 1.4281, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.542640
Epoch 40
Validation binary_cross_entropy = 0.337436
Epoch 41
Validation binary_cross_entropy = 0.350285
Epoch 42
Validation binary_cross_entropy = 0.390248
Epoch 43
Validation binary_cross_entropy = 0.419178
Epoch 44
Loss = 1.7659e-01, PNorm = 40.7065, GNorm = 2.3221, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.391571
Epoch 45
Validation binary_cross_entropy = 0.360688
Epoch 46
Validation binary_cross_entropy = 0.356052
Epoch 47
Validation binary_cross_entropy = 0.368793
Epoch 48
Validation binary_cross_entropy = 0.375460
Epoch 49
Loss = 1.5502e-01, PNorm = 40.8031, GNorm = 1.9121, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.359464
Epoch 50
Validation binary_cross_entropy = 0.333625
Epoch 51
Validation binary_cross_entropy = 0.325614
Epoch 52
Validation binary_cross_entropy = 0.323920
Epoch 53
Validation binary_cross_entropy = 0.369546
Epoch 54
Loss = 1.0391e-01, PNorm = 40.8790, GNorm = 1.2441, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.397778
Epoch 55
Validation binary_cross_entropy = 0.400953
Epoch 56
Validation binary_cross_entropy = 0.361660
Epoch 57
Validation binary_cross_entropy = 0.332247
Epoch 58
Validation binary_cross_entropy = 0.320988
Epoch 59
Loss = 7.0103e-02, PNorm = 40.9577, GNorm = 0.7697, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.352480
Epoch 60
Validation binary_cross_entropy = 0.412451
Epoch 61
Validation binary_cross_entropy = 0.420495
Epoch 62
Validation binary_cross_entropy = 0.430642
Epoch 63
Validation binary_cross_entropy = 0.471065
Epoch 64
Loss = 1.9436e-01, PNorm = 41.0426, GNorm = 5.2088, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.449008
Epoch 65
Validation binary_cross_entropy = 0.493243
Epoch 66
Validation binary_cross_entropy = 0.409067
Epoch 67
Validation binary_cross_entropy = 0.383596
Epoch 68
Validation binary_cross_entropy = 0.381879
Epoch 69
Loss = 1.4394e-01, PNorm = 41.1046, GNorm = 1.1226, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.367167
Epoch 70
Validation binary_cross_entropy = 0.360708
Epoch 71
Validation binary_cross_entropy = 0.352395
Epoch 72
Validation binary_cross_entropy = 0.358842
Epoch 73
Validation binary_cross_entropy = 0.339462
Epoch 74
Loss = 8.1952e-02, PNorm = 41.1709, GNorm = 0.4797, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.332943
Epoch 75
Validation binary_cross_entropy = 0.333315
Epoch 76
Validation binary_cross_entropy = 0.341213
Epoch 77
Validation binary_cross_entropy = 0.363984
Epoch 78
Validation binary_cross_entropy = 0.366071
Epoch 79
Loss = 1.5571e-01, PNorm = 41.2353, GNorm = 2.2242, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.369391
Epoch 80
Validation binary_cross_entropy = 0.405500
Epoch 81
Validation binary_cross_entropy = 0.430321
Epoch 82
Validation binary_cross_entropy = 0.425079
Epoch 83
Validation binary_cross_entropy = 0.417760
Epoch 84
Loss = 5.1524e-02, PNorm = 41.3021, GNorm = 0.9733, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.394348
Epoch 85
Validation binary_cross_entropy = 0.381453
Epoch 86
Validation binary_cross_entropy = 0.378126
Epoch 87
Validation binary_cross_entropy = 0.374956
Epoch 88
Validation binary_cross_entropy = 0.380735
Epoch 89
Loss = 7.1641e-02, PNorm = 41.3685, GNorm = 0.4039, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.391196
Epoch 90
Validation binary_cross_entropy = 0.393507
Epoch 91
Validation binary_cross_entropy = 0.392999
Epoch 92
Validation binary_cross_entropy = 0.412650
Epoch 93
Validation binary_cross_entropy = 0.440136
Epoch 94
Loss = 9.4726e-02, PNorm = 41.4403, GNorm = 1.2373, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.423150
Epoch 95
Validation binary_cross_entropy = 0.394818
Epoch 96
Validation binary_cross_entropy = 0.390223
Epoch 97
Validation binary_cross_entropy = 0.386717
Epoch 98
Validation binary_cross_entropy = 0.380084
Epoch 99
Loss = 1.3723e-01, PNorm = 41.5094, GNorm = 0.6791, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.422659
Epoch 100
Validation binary_cross_entropy = 0.436233
Epoch 101
Validation binary_cross_entropy = 0.426768
Epoch 102
Validation binary_cross_entropy = 0.430541
Epoch 103
Validation binary_cross_entropy = 0.423574
Epoch 104
Loss = 1.4486e-01, PNorm = 41.5758, GNorm = 0.7071, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.420991
Epoch 105
Validation binary_cross_entropy = 0.453953
Epoch 106
Validation binary_cross_entropy = 0.415915
Epoch 107
Validation binary_cross_entropy = 0.380280
Epoch 108
Validation binary_cross_entropy = 0.362918
Epoch 109
Loss = 1.0242e-01, PNorm = 41.6421, GNorm = 2.1659, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.343156
Epoch 110
Validation binary_cross_entropy = 0.387356
Epoch 111
Validation binary_cross_entropy = 0.407542
Epoch 112
Validation binary_cross_entropy = 0.403239
Epoch 113
Validation binary_cross_entropy = 0.409131
Epoch 114
Loss = 1.0988e-01, PNorm = 41.7112, GNorm = 0.6562, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.430673
Epoch 115
Validation binary_cross_entropy = 0.437207
Epoch 116
Validation binary_cross_entropy = 0.429161
Epoch 117
Validation binary_cross_entropy = 0.432318
Epoch 118
Validation binary_cross_entropy = 0.436093
Epoch 119
Loss = 4.3994e-02, PNorm = 41.7696, GNorm = 0.4430, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.431154
Epoch 120
Validation binary_cross_entropy = 0.423640
Epoch 121
Validation binary_cross_entropy = 0.410717
Epoch 122
Validation binary_cross_entropy = 0.397758
Epoch 123
Validation binary_cross_entropy = 0.397170
Epoch 124
Loss = 3.5291e-02, PNorm = 41.8173, GNorm = 0.4270, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.408268
Epoch 125
Validation binary_cross_entropy = 0.407115
Epoch 126
Validation binary_cross_entropy = 0.413635
Epoch 127
Validation binary_cross_entropy = 0.408749
Epoch 128
Validation binary_cross_entropy = 0.424657
Epoch 129
Loss = 1.8870e-02, PNorm = 41.8690, GNorm = 0.2509, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.448614
Epoch 130
Validation binary_cross_entropy = 0.463518
Epoch 131
Validation binary_cross_entropy = 0.461587
Epoch 132
Validation binary_cross_entropy = 0.456833
Epoch 133
Validation binary_cross_entropy = 0.455534
Epoch 134
Loss = 3.3206e-02, PNorm = 41.9176, GNorm = 1.1846, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.444080
Epoch 135
Validation binary_cross_entropy = 0.428117
Epoch 136
Validation binary_cross_entropy = 0.428303
Epoch 137
Validation binary_cross_entropy = 0.437903
Epoch 138
Validation binary_cross_entropy = 0.459271
Epoch 139
Loss = 2.7898e-02, PNorm = 41.9693, GNorm = 0.8947, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.486350
Epoch 140
Validation binary_cross_entropy = 0.496669
Epoch 141
Validation binary_cross_entropy = 0.465081
Epoch 142
Validation binary_cross_entropy = 0.432664
Epoch 143
Validation binary_cross_entropy = 0.429786
Epoch 144
Loss = 6.8911e-02, PNorm = 42.0197, GNorm = 0.9608, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.421320
Epoch 145
Validation binary_cross_entropy = 0.413545
Epoch 146
Validation binary_cross_entropy = 0.414009
Epoch 147
Validation binary_cross_entropy = 0.399160
Epoch 148
Validation binary_cross_entropy = 0.377787
Epoch 149
Loss = 3.8491e-02, PNorm = 42.0785, GNorm = 1.5304, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.379383
Epoch 150
Validation binary_cross_entropy = 0.373985
Epoch 151
Validation binary_cross_entropy = 0.390706
Epoch 152
Validation binary_cross_entropy = 0.393885
Epoch 153
Validation binary_cross_entropy = 0.387652
Epoch 154
Loss = 1.2549e-01, PNorm = 42.1341, GNorm = 0.6409, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.390004
Epoch 155
Validation binary_cross_entropy = 0.396127
Epoch 156
Validation binary_cross_entropy = 0.404510
Epoch 157
Validation binary_cross_entropy = 0.415252
Epoch 158
Validation binary_cross_entropy = 0.432092
Epoch 159
Loss = 1.0254e-01, PNorm = 42.1783, GNorm = 2.3452, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.450426
Epoch 160
Validation binary_cross_entropy = 0.476555
Epoch 161
Validation binary_cross_entropy = 0.473133
Epoch 162
Validation binary_cross_entropy = 0.425008
Epoch 163
Validation binary_cross_entropy = 0.405672
Epoch 164
Loss = 4.6406e-02, PNorm = 42.2206, GNorm = 0.9690, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.406761
Epoch 165
Validation binary_cross_entropy = 0.413279
Epoch 166
Validation binary_cross_entropy = 0.407863
Epoch 167
Validation binary_cross_entropy = 0.415412
Epoch 168
Validation binary_cross_entropy = 0.425173
Epoch 169
Loss = 3.4093e-02, PNorm = 42.2790, GNorm = 1.2422, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.426061
Epoch 170
Validation binary_cross_entropy = 0.423876
Epoch 171
Validation binary_cross_entropy = 0.437700
Epoch 172
Validation binary_cross_entropy = 0.496724
Epoch 173
Validation binary_cross_entropy = 0.530048
Epoch 174
Loss = 2.1643e-01, PNorm = 42.3252, GNorm = 2.3265, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.496467
Epoch 175
Validation binary_cross_entropy = 0.410142
Epoch 176
Validation binary_cross_entropy = 0.424613
Epoch 177
Validation binary_cross_entropy = 0.427143
Epoch 178
Validation binary_cross_entropy = 0.433777
Epoch 179
Loss = 1.5375e-01, PNorm = 42.3789, GNorm = 2.5434, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.491948
Epoch 180
Validation binary_cross_entropy = 0.593196
Epoch 181
Validation binary_cross_entropy = 0.627870
Epoch 182
Validation binary_cross_entropy = 0.542402
Epoch 183
Validation binary_cross_entropy = 0.458179
Epoch 184
Loss = 1.2444e-01, PNorm = 42.4430, GNorm = 1.8980, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.517212
Epoch 185
Validation binary_cross_entropy = 0.501476
Epoch 186
Validation binary_cross_entropy = 0.474787
Epoch 187
Validation binary_cross_entropy = 0.505349
Epoch 188
Validation binary_cross_entropy = 0.554437
Epoch 189
Loss = 5.3078e-02, PNorm = 42.5148, GNorm = 1.5275, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.544179
Epoch 190
Validation binary_cross_entropy = 0.482282
Epoch 191
Validation binary_cross_entropy = 0.437258
Epoch 192
Validation binary_cross_entropy = 0.435799
Epoch 193
Validation binary_cross_entropy = 0.440734
Epoch 194
Loss = 7.4939e-02, PNorm = 42.5800, GNorm = 0.8737, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.456916
Epoch 195
Validation binary_cross_entropy = 0.464310
Epoch 196
Validation binary_cross_entropy = 0.457807
Epoch 197
Validation binary_cross_entropy = 0.448065
Epoch 198
Validation binary_cross_entropy = 0.444587
Epoch 199
Loss = 2.6990e-02, PNorm = 42.6288, GNorm = 0.6040, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.446773
Epoch 200
Validation binary_cross_entropy = 0.443120
Epoch 201
Validation binary_cross_entropy = 0.434822
Epoch 202
Validation binary_cross_entropy = 0.446288
Epoch 203
Validation binary_cross_entropy = 0.488612
Epoch 204
Loss = 2.9003e-02, PNorm = 42.6659, GNorm = 0.2891, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.537696
Epoch 205
Validation binary_cross_entropy = 0.566329
Epoch 206
Validation binary_cross_entropy = 0.561396
Epoch 207
Validation binary_cross_entropy = 0.520160
Epoch 208
Validation binary_cross_entropy = 0.498439
Epoch 209
Loss = 2.8476e-02, PNorm = 42.7055, GNorm = 1.1137, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.504952
Epoch 210
Validation binary_cross_entropy = 0.508938
Epoch 211
Validation binary_cross_entropy = 0.520551
Epoch 212
Validation binary_cross_entropy = 0.550143
Epoch 213
Validation binary_cross_entropy = 0.578147
Epoch 214
Loss = 2.7074e-02, PNorm = 42.7587, GNorm = 0.5094, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.574138
Epoch 215
Validation binary_cross_entropy = 0.551267
Epoch 216
Validation binary_cross_entropy = 0.529967
Epoch 217
Validation binary_cross_entropy = 0.522789
Epoch 218
Validation binary_cross_entropy = 0.537327
Epoch 219
Loss = 2.1957e-02, PNorm = 42.8062, GNorm = 0.1569, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.531269
Epoch 220
Validation binary_cross_entropy = 0.527765
Epoch 221
Validation binary_cross_entropy = 0.529620
Epoch 222
Validation binary_cross_entropy = 0.534764
Epoch 223
Validation binary_cross_entropy = 0.551973
Epoch 224
Loss = 4.2055e-02, PNorm = 42.8405, GNorm = 1.2036, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.556586
Epoch 225
Validation binary_cross_entropy = 0.562881
Epoch 226
Validation binary_cross_entropy = 0.544078
Epoch 227
Validation binary_cross_entropy = 0.527115
Epoch 228
Validation binary_cross_entropy = 0.504288
Epoch 229
Loss = 3.3924e-02, PNorm = 42.8669, GNorm = 0.7190, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.488429
Epoch 230
Validation binary_cross_entropy = 0.492063
Epoch 231
Validation binary_cross_entropy = 0.499610
Epoch 232
Validation binary_cross_entropy = 0.512610
Epoch 233
Validation binary_cross_entropy = 0.521959
Epoch 234
Loss = 8.4156e-03, PNorm = 42.8956, GNorm = 0.2405, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.530954
Epoch 235
Validation binary_cross_entropy = 0.536304
Epoch 236
Validation binary_cross_entropy = 0.525137
Epoch 237
Validation binary_cross_entropy = 0.519593
Epoch 238
Validation binary_cross_entropy = 0.523485
Epoch 239
Loss = 2.7512e-02, PNorm = 42.9282, GNorm = 0.3969, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.532152
Epoch 240
Validation binary_cross_entropy = 0.524333
Epoch 241
Validation binary_cross_entropy = 0.513664
Epoch 242
Validation binary_cross_entropy = 0.493555
Epoch 243
Validation binary_cross_entropy = 0.482929
Epoch 244
Loss = 5.9831e-02, PNorm = 42.9626, GNorm = 1.6262, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.472859
Epoch 245
Validation binary_cross_entropy = 0.475016
Epoch 246
Validation binary_cross_entropy = 0.501813
Epoch 247
Validation binary_cross_entropy = 0.558457
Epoch 248
Validation binary_cross_entropy = 0.610224
Epoch 249
Loss = 2.7219e-02, PNorm = 43.0024, GNorm = 0.8580, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.619919
Epoch 250
Validation binary_cross_entropy = 0.606493
Epoch 251
Validation binary_cross_entropy = 0.570133
Epoch 252
Validation binary_cross_entropy = 0.569333
Epoch 253
Validation binary_cross_entropy = 0.567708
Epoch 254
Loss = 3.1667e-02, PNorm = 43.0414, GNorm = 1.1860, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.568580
Epoch 255
Validation binary_cross_entropy = 0.573963
Epoch 256
Validation binary_cross_entropy = 0.582623
Epoch 257
Validation binary_cross_entropy = 0.590174
Epoch 258
Validation binary_cross_entropy = 0.591884
Epoch 259
Loss = 6.8023e-02, PNorm = 43.0735, GNorm = 2.2909, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.600115
Epoch 260
Validation binary_cross_entropy = 0.580215
Epoch 261
Validation binary_cross_entropy = 0.575183
Epoch 262
Validation binary_cross_entropy = 0.571720
Epoch 263
Validation binary_cross_entropy = 0.572724
Epoch 264
Loss = 1.4403e-01, PNorm = 43.1037, GNorm = 2.5018, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.584236
Epoch 265
Validation binary_cross_entropy = 0.587567
Epoch 266
Validation binary_cross_entropy = 0.596931
Epoch 267
Validation binary_cross_entropy = 0.621633
Epoch 268
Validation binary_cross_entropy = 0.603016
Epoch 269
Loss = 6.7706e-02, PNorm = 43.1360, GNorm = 1.6452, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.528807
Epoch 270
Validation binary_cross_entropy = 0.492579
Epoch 271
Validation binary_cross_entropy = 0.489083
Epoch 272
Validation binary_cross_entropy = 0.500518
Epoch 273
Validation binary_cross_entropy = 0.512074
Epoch 274
Loss = 1.9732e-02, PNorm = 43.1789, GNorm = 1.1841, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.522797
Epoch 275
Validation binary_cross_entropy = 0.531186
Epoch 276
Validation binary_cross_entropy = 0.536051
Epoch 277
Validation binary_cross_entropy = 0.527071
Epoch 278
Validation binary_cross_entropy = 0.522674
Epoch 279
Loss = 1.4782e-02, PNorm = 43.2112, GNorm = 0.3599, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.516400
Epoch 280
Validation binary_cross_entropy = 0.509269
Epoch 281
Validation binary_cross_entropy = 0.507055
Epoch 282
Validation binary_cross_entropy = 0.501338
Epoch 283
Validation binary_cross_entropy = 0.502811
Epoch 284
Loss = 3.5532e-02, PNorm = 43.2364, GNorm = 0.9056, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.509348
Epoch 285
Validation binary_cross_entropy = 0.528764
Epoch 286
Validation binary_cross_entropy = 0.538363
Epoch 287
Validation binary_cross_entropy = 0.548616
Epoch 288
Validation binary_cross_entropy = 0.555766
Epoch 289
Loss = 3.7095e-02, PNorm = 43.2595, GNorm = 0.7133, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.559070
Epoch 290
Validation binary_cross_entropy = 0.550668
Epoch 291
Validation binary_cross_entropy = 0.541088
Epoch 292
Validation binary_cross_entropy = 0.567514
Epoch 293
Validation binary_cross_entropy = 0.590032
Epoch 294
Loss = 3.6793e-02, PNorm = 43.2841, GNorm = 0.2808, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.629321
Epoch 295
Validation binary_cross_entropy = 0.642640
Epoch 296
Validation binary_cross_entropy = 0.625148
Epoch 297
Validation binary_cross_entropy = 0.578705
Epoch 298
Validation binary_cross_entropy = 0.548890
Epoch 299
Loss = 3.7960e-02, PNorm = 43.3182, GNorm = 0.7694, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.514309
Model 0 best validation binary_cross_entropy = 0.312397 on epoch 7
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.159726
Ensemble test binary_cross_entropy = 0.159726
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.499856
Epoch 1
Validation binary_cross_entropy = 0.408098
Epoch 2
Validation binary_cross_entropy = 0.376176
Epoch 3
Validation binary_cross_entropy = 0.628703
Epoch 4
Loss = 4.9492e-01, PNorm = 39.7588, GNorm = 4.9219, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.411445
Epoch 5
Validation binary_cross_entropy = 0.388719
Epoch 6
Validation binary_cross_entropy = 0.580782
Epoch 7
Validation binary_cross_entropy = 0.354186
Epoch 8
Validation binary_cross_entropy = 0.532956
Epoch 9
Loss = 4.6799e-01, PNorm = 39.8770, GNorm = 4.9228, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.439126
Epoch 10
Validation binary_cross_entropy = 0.313929
Epoch 11
Validation binary_cross_entropy = 0.472587
Epoch 12
Validation binary_cross_entropy = 0.530847
Epoch 13
Validation binary_cross_entropy = 0.314092
Epoch 14
Loss = 4.1111e-01, PNorm = 40.0259, GNorm = 2.7800, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.383706
Epoch 15
Validation binary_cross_entropy = 0.414693
Epoch 16
Validation binary_cross_entropy = 0.383569
Epoch 17
Validation binary_cross_entropy = 0.351933
Epoch 18
Validation binary_cross_entropy = 0.330084
Epoch 19
Loss = 1.8897e-01, PNorm = 40.1637, GNorm = 1.9158, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.412378
Epoch 20
Validation binary_cross_entropy = 0.377036
Epoch 21
Validation binary_cross_entropy = 0.313111
Epoch 22
Validation binary_cross_entropy = 0.352663
Epoch 23
Validation binary_cross_entropy = 0.363756
Epoch 24
Loss = 1.5170e-01, PNorm = 40.2864, GNorm = 1.5391, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.346692
Epoch 25
Validation binary_cross_entropy = 0.362007
Epoch 26
Validation binary_cross_entropy = 0.466550
Epoch 27
Validation binary_cross_entropy = 0.430057
Epoch 28
Validation binary_cross_entropy = 0.381151
Epoch 29
Loss = 2.7798e-01, PNorm = 40.3968, GNorm = 2.0655, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.434081
Epoch 30
Validation binary_cross_entropy = 0.566495
Epoch 31
Validation binary_cross_entropy = 0.537054
Epoch 32
Validation binary_cross_entropy = 0.447974
Epoch 33
Validation binary_cross_entropy = 0.403852
Epoch 34
Loss = 1.6354e-01, PNorm = 40.5003, GNorm = 2.1223, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.435574
Epoch 35
Validation binary_cross_entropy = 0.501719
Epoch 36
Validation binary_cross_entropy = 0.403882
Epoch 37
Validation binary_cross_entropy = 0.411453
Epoch 38
Validation binary_cross_entropy = 0.458352
Epoch 39
Loss = 2.2635e-01, PNorm = 40.6019, GNorm = 3.0340, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.518924
Epoch 40
Validation binary_cross_entropy = 0.463830
Epoch 41
Validation binary_cross_entropy = 0.358537
Epoch 42
Validation binary_cross_entropy = 0.334171
Epoch 43
Validation binary_cross_entropy = 0.414093
Epoch 44
Loss = 1.9361e-01, PNorm = 40.7053, GNorm = 1.6814, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.363167
Epoch 45
Validation binary_cross_entropy = 0.335465
Epoch 46
Validation binary_cross_entropy = 0.338096
Epoch 47
Validation binary_cross_entropy = 0.331764
Epoch 48
Validation binary_cross_entropy = 0.321557
Epoch 49
Loss = 1.5784e-01, PNorm = 40.7937, GNorm = 1.3900, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.324361
Epoch 50
Validation binary_cross_entropy = 0.321495
Epoch 51
Validation binary_cross_entropy = 0.346412
Epoch 52
Validation binary_cross_entropy = 0.357459
Epoch 53
Validation binary_cross_entropy = 0.362212
Epoch 54
Loss = 2.0144e-01, PNorm = 40.8715, GNorm = 2.1244, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.369570
Epoch 55
Validation binary_cross_entropy = 0.368573
Epoch 56
Validation binary_cross_entropy = 0.377490
Epoch 57
Validation binary_cross_entropy = 0.379600
Epoch 58
Validation binary_cross_entropy = 0.376503
Epoch 59
Loss = 6.2505e-02, PNorm = 40.9421, GNorm = 0.9099, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.381099
Epoch 60
Validation binary_cross_entropy = 0.377041
Epoch 61
Validation binary_cross_entropy = 0.370143
Epoch 62
Validation binary_cross_entropy = 0.365366
Epoch 63
Validation binary_cross_entropy = 0.353776
Epoch 64
Loss = 8.4077e-02, PNorm = 41.0111, GNorm = 0.9556, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.342651
Epoch 65
Validation binary_cross_entropy = 0.344425
Epoch 66
Validation binary_cross_entropy = 0.362818
Epoch 67
Validation binary_cross_entropy = 0.394199
Epoch 68
Validation binary_cross_entropy = 0.388894
Epoch 69
Loss = 7.9508e-02, PNorm = 41.0708, GNorm = 1.8640, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.388715
Epoch 70
Validation binary_cross_entropy = 0.411250
Epoch 71
Validation binary_cross_entropy = 0.411160
Epoch 72
Validation binary_cross_entropy = 0.400915
Epoch 73
Validation binary_cross_entropy = 0.409635
Epoch 74
Loss = 1.2673e-01, PNorm = 41.1392, GNorm = 2.2165, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.404114
Epoch 75
Validation binary_cross_entropy = 0.430443
Epoch 76
Validation binary_cross_entropy = 0.447273
Epoch 77
Validation binary_cross_entropy = 0.459810
Epoch 78
Validation binary_cross_entropy = 0.488606
Epoch 79
Loss = 1.2642e-01, PNorm = 41.2059, GNorm = 2.4434, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.428661
Epoch 80
Validation binary_cross_entropy = 0.413170
Epoch 81
Validation binary_cross_entropy = 0.401669
Epoch 82
Validation binary_cross_entropy = 0.374442
Epoch 83
Validation binary_cross_entropy = 0.370437
Epoch 84
Loss = 5.2126e-02, PNorm = 41.2741, GNorm = 0.8470, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.370627
Epoch 85
Validation binary_cross_entropy = 0.365986
Epoch 86
Validation binary_cross_entropy = 0.382291
Epoch 87
Validation binary_cross_entropy = 0.381505
Epoch 88
Validation binary_cross_entropy = 0.387697
Epoch 89
Loss = 2.1701e-01, PNorm = 41.3400, GNorm = 2.4152, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.378915
Epoch 90
Validation binary_cross_entropy = 0.398297
Epoch 91
Validation binary_cross_entropy = 0.415325
Epoch 92
Validation binary_cross_entropy = 0.382692
Epoch 93
Validation binary_cross_entropy = 0.379512
Epoch 94
Loss = 1.0635e-01, PNorm = 41.4056, GNorm = 0.7161, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.403289
Epoch 95
Validation binary_cross_entropy = 0.414118
Epoch 96
Validation binary_cross_entropy = 0.424798
Epoch 97
Validation binary_cross_entropy = 0.444061
Epoch 98
Validation binary_cross_entropy = 0.434749
Epoch 99
Loss = 4.9297e-02, PNorm = 41.4830, GNorm = 0.5571, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.423813
Epoch 100
Validation binary_cross_entropy = 0.437036
Epoch 101
Validation binary_cross_entropy = 0.456502
Epoch 102
Validation binary_cross_entropy = 0.467799
Epoch 103
Validation binary_cross_entropy = 0.469207
Epoch 104
Loss = 6.5104e-02, PNorm = 41.5497, GNorm = 1.8488, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.465468
Epoch 105
Validation binary_cross_entropy = 0.456414
Epoch 106
Validation binary_cross_entropy = 0.457713
Epoch 107
Validation binary_cross_entropy = 0.468856
Epoch 108
Validation binary_cross_entropy = 0.499931
Epoch 109
Loss = 2.3787e-02, PNorm = 41.6146, GNorm = 1.0035, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.496865
Epoch 110
Validation binary_cross_entropy = 0.475200
Epoch 111
Validation binary_cross_entropy = 0.465274
Epoch 112
Validation binary_cross_entropy = 0.445509
Epoch 113
Validation binary_cross_entropy = 0.431321
Epoch 114
Loss = 5.9817e-02, PNorm = 41.6749, GNorm = 0.5069, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.482443
Epoch 115
Validation binary_cross_entropy = 0.486880
Epoch 116
Validation binary_cross_entropy = 0.455223
Epoch 117
Validation binary_cross_entropy = 0.453295
Epoch 118
Validation binary_cross_entropy = 0.470292
Epoch 119
Loss = 2.1294e-01, PNorm = 41.7379, GNorm = 3.0776, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.506410
Epoch 120
Validation binary_cross_entropy = 0.511694
Epoch 121
Validation binary_cross_entropy = 0.473166
Epoch 122
Validation binary_cross_entropy = 0.429891
Epoch 123
Validation binary_cross_entropy = 0.415319
Epoch 124
Loss = 1.1820e-01, PNorm = 41.7960, GNorm = 1.0880, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.412431
Epoch 125
Validation binary_cross_entropy = 0.495495
Epoch 126
Validation binary_cross_entropy = 0.478054
Epoch 127
Validation binary_cross_entropy = 0.409138
Epoch 128
Validation binary_cross_entropy = 0.423211
Epoch 129
Loss = 3.0921e-02, PNorm = 41.8574, GNorm = 0.7528, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.449416
Epoch 130
Validation binary_cross_entropy = 0.446770
Epoch 131
Validation binary_cross_entropy = 0.434436
Epoch 132
Validation binary_cross_entropy = 0.436652
Epoch 133
Validation binary_cross_entropy = 0.472402
Epoch 134
Loss = 1.4022e-01, PNorm = 41.9237, GNorm = 3.0037, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.479683
Epoch 135
Validation binary_cross_entropy = 0.487481
Epoch 136
Validation binary_cross_entropy = 0.496988
Epoch 137
Validation binary_cross_entropy = 0.497147
Epoch 138
Validation binary_cross_entropy = 0.473839
Epoch 139
Loss = 9.0882e-02, PNorm = 41.9892, GNorm = 2.4265, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.436690
Epoch 140
Validation binary_cross_entropy = 0.474074
Epoch 141
Validation binary_cross_entropy = 0.503915
Epoch 142
Validation binary_cross_entropy = 0.484682
Epoch 143
Validation binary_cross_entropy = 0.470319
Epoch 144
Loss = 3.6583e-02, PNorm = 42.0629, GNorm = 1.4083, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.466789
Epoch 145
Validation binary_cross_entropy = 0.456113
Epoch 146
Validation binary_cross_entropy = 0.436125
Epoch 147
Validation binary_cross_entropy = 0.453588
Epoch 148
Validation binary_cross_entropy = 0.473060
Epoch 149
Loss = 9.1014e-02, PNorm = 42.1245, GNorm = 2.4731, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.511709
Epoch 150
Validation binary_cross_entropy = 0.534189
Epoch 151
Validation binary_cross_entropy = 0.557051
Epoch 152
Validation binary_cross_entropy = 0.508057
Epoch 153
Validation binary_cross_entropy = 0.543448
Epoch 154
Loss = 6.5832e-02, PNorm = 42.1849, GNorm = 1.7036, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.592143
Epoch 155
Validation binary_cross_entropy = 0.608235
Epoch 156
Validation binary_cross_entropy = 0.521924
Epoch 157
Validation binary_cross_entropy = 0.508452
Epoch 158
Validation binary_cross_entropy = 0.524924
Epoch 159
Loss = 1.0107e-01, PNorm = 42.2421, GNorm = 1.8628, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.472735
Epoch 160
Validation binary_cross_entropy = 0.473328
Epoch 161
Validation binary_cross_entropy = 0.494045
Epoch 162
Validation binary_cross_entropy = 0.512508
Epoch 163
Validation binary_cross_entropy = 0.476724
Epoch 164
Loss = 1.5115e-01, PNorm = 42.3067, GNorm = 3.1587, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.451124
Epoch 165
Validation binary_cross_entropy = 0.438399
Epoch 166
Validation binary_cross_entropy = 0.425494
Epoch 167
Validation binary_cross_entropy = 0.422984
Epoch 168
Validation binary_cross_entropy = 0.429645
Epoch 169
Loss = 2.8063e-02, PNorm = 42.3550, GNorm = 0.4143, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.440893
Epoch 170
Validation binary_cross_entropy = 0.449222
Epoch 171
Validation binary_cross_entropy = 0.457179
Epoch 172
Validation binary_cross_entropy = 0.476259
Epoch 173
Validation binary_cross_entropy = 0.487337
Epoch 174
Loss = 7.4227e-02, PNorm = 42.3950, GNorm = 1.1298, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.491719
Epoch 175
Validation binary_cross_entropy = 0.487700
Epoch 176
Validation binary_cross_entropy = 0.482732
Epoch 177
Validation binary_cross_entropy = 0.476610
Epoch 178
Validation binary_cross_entropy = 0.474421
Epoch 179
Loss = 4.9270e-02, PNorm = 42.4303, GNorm = 0.5098, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.466904
Epoch 180
Validation binary_cross_entropy = 0.468289
Epoch 181
Validation binary_cross_entropy = 0.475540
Epoch 182
Validation binary_cross_entropy = 0.489763
Epoch 183
Validation binary_cross_entropy = 0.489646
Epoch 184
Loss = 6.2160e-02, PNorm = 42.4699, GNorm = 1.0460, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.471961
Epoch 185
Validation binary_cross_entropy = 0.446764
Epoch 186
Validation binary_cross_entropy = 0.447975
Epoch 187
Validation binary_cross_entropy = 0.455579
Epoch 188
Validation binary_cross_entropy = 0.468278
Epoch 189
Loss = 4.6561e-02, PNorm = 42.5003, GNorm = 0.9131, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.484358
Epoch 190
Validation binary_cross_entropy = 0.490154
Epoch 191
Validation binary_cross_entropy = 0.480117
Epoch 192
Validation binary_cross_entropy = 0.500950
Epoch 193
Validation binary_cross_entropy = 0.506385
Epoch 194
Loss = 6.8333e-02, PNorm = 42.5299, GNorm = 1.9091, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.488881
Epoch 195
Validation binary_cross_entropy = 0.488367
Epoch 196
Validation binary_cross_entropy = 0.490481
Epoch 197
Validation binary_cross_entropy = 0.512925
Epoch 198
Validation binary_cross_entropy = 0.532567
Epoch 199
Loss = 2.8979e-02, PNorm = 42.5647, GNorm = 0.0934, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.517310
Epoch 200
Validation binary_cross_entropy = 0.508745
Epoch 201
Validation binary_cross_entropy = 0.501813
Epoch 202
Validation binary_cross_entropy = 0.505440
Epoch 203
Validation binary_cross_entropy = 0.482271
Epoch 204
Loss = 8.5593e-02, PNorm = 42.5998, GNorm = 1.0603, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.468498
Epoch 205
Validation binary_cross_entropy = 0.463986
Epoch 206
Validation binary_cross_entropy = 0.463689
Epoch 207
Validation binary_cross_entropy = 0.459953
Epoch 208
Validation binary_cross_entropy = 0.460399
Epoch 209
Loss = 1.5883e-02, PNorm = 42.6343, GNorm = 0.5323, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.467034
Epoch 210
Validation binary_cross_entropy = 0.480960
Epoch 211
Validation binary_cross_entropy = 0.490244
Epoch 212
Validation binary_cross_entropy = 0.501238
Epoch 213
Validation binary_cross_entropy = 0.523630
Epoch 214
Loss = 5.4431e-02, PNorm = 42.6670, GNorm = 1.9018, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.533433
Epoch 215
Validation binary_cross_entropy = 0.474761
Epoch 216
Validation binary_cross_entropy = 0.448538
Epoch 217
Validation binary_cross_entropy = 0.459160
Epoch 218
Validation binary_cross_entropy = 0.473267
Epoch 219
Loss = 3.2708e-02, PNorm = 42.7063, GNorm = 0.9637, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.481819
Epoch 220
Validation binary_cross_entropy = 0.502244
Epoch 221
Validation binary_cross_entropy = 0.551492
Epoch 222
Validation binary_cross_entropy = 0.571695
Epoch 223
Validation binary_cross_entropy = 0.528060
Epoch 224
Loss = 4.4502e-02, PNorm = 42.7423, GNorm = 2.0808, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.467111
Epoch 225
Validation binary_cross_entropy = 0.407629
Epoch 226
Validation binary_cross_entropy = 0.375765
Epoch 227
Validation binary_cross_entropy = 0.370833
Epoch 228
Validation binary_cross_entropy = 0.380702
Epoch 229
Loss = 2.5950e-02, PNorm = 42.7791, GNorm = 0.5990, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.405464
Epoch 230
Validation binary_cross_entropy = 0.460548
Epoch 231
Validation binary_cross_entropy = 0.537433
Epoch 232
Validation binary_cross_entropy = 0.581086
Epoch 233
Validation binary_cross_entropy = 0.578578
Epoch 234
Loss = 1.3534e-02, PNorm = 42.8154, GNorm = 0.6412, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.567432
Epoch 235
Validation binary_cross_entropy = 0.557566
Epoch 236
Validation binary_cross_entropy = 0.540307
Epoch 237
Validation binary_cross_entropy = 0.524116
Epoch 238
Validation binary_cross_entropy = 0.508237
Epoch 239
Loss = 3.9017e-02, PNorm = 42.8455, GNorm = 1.2971, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.510487
Epoch 240
Validation binary_cross_entropy = 0.513299
Epoch 241
Validation binary_cross_entropy = 0.508499
Epoch 242
Validation binary_cross_entropy = 0.494409
Epoch 243
Validation binary_cross_entropy = 0.495863
Epoch 244
Loss = 7.3510e-02, PNorm = 42.8835, GNorm = 0.5542, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.511705
Epoch 245
Validation binary_cross_entropy = 0.548135
Epoch 246
Validation binary_cross_entropy = 0.570155
Epoch 247
Validation binary_cross_entropy = 0.539875
Epoch 248
Validation binary_cross_entropy = 0.488830
Epoch 249
Loss = 2.3546e-02, PNorm = 42.9274, GNorm = 0.1139, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.494420
Epoch 250
Validation binary_cross_entropy = 0.531395
Epoch 251
Validation binary_cross_entropy = 0.573090
Epoch 252
Validation binary_cross_entropy = 0.586675
Epoch 253
Validation binary_cross_entropy = 0.597187
Epoch 254
Loss = 7.2703e-02, PNorm = 42.9798, GNorm = 1.4610, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.564717
Epoch 255
Validation binary_cross_entropy = 0.516203
Epoch 256
Validation binary_cross_entropy = 0.465126
Epoch 257
Validation binary_cross_entropy = 0.455306
Epoch 258
Validation binary_cross_entropy = 0.473506
Epoch 259
Loss = 1.0337e-01, PNorm = 43.0266, GNorm = 2.6842, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.468896
Epoch 260
Validation binary_cross_entropy = 0.470162
Epoch 261
Validation binary_cross_entropy = 0.479571
Epoch 262
Validation binary_cross_entropy = 0.498017
Epoch 263
Validation binary_cross_entropy = 0.511273
Epoch 264
Loss = 4.5750e-02, PNorm = 43.0628, GNorm = 0.6747, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.525187
Epoch 265
Validation binary_cross_entropy = 0.538494
Epoch 266
Validation binary_cross_entropy = 0.539188
Epoch 267
Validation binary_cross_entropy = 0.519929
Epoch 268
Validation binary_cross_entropy = 0.506494
Epoch 269
Loss = 4.2816e-02, PNorm = 43.1169, GNorm = 1.3829, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.455218
Epoch 270
Validation binary_cross_entropy = 0.404447
Epoch 271
Validation binary_cross_entropy = 0.398187
Epoch 272
Validation binary_cross_entropy = 0.391308
Epoch 273
Validation binary_cross_entropy = 0.389845
Epoch 274
Loss = 2.2210e-02, PNorm = 43.1631, GNorm = 0.7924, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.401756
Epoch 275
Validation binary_cross_entropy = 0.422134
Epoch 276
Validation binary_cross_entropy = 0.448020
Epoch 277
Validation binary_cross_entropy = 0.474815
Epoch 278
Validation binary_cross_entropy = 0.489066
Epoch 279
Loss = 2.0012e-02, PNorm = 43.2055, GNorm = 0.8572, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.492122
Epoch 280
Validation binary_cross_entropy = 0.493199
Epoch 281
Validation binary_cross_entropy = 0.496853
Epoch 282
Validation binary_cross_entropy = 0.498182
Epoch 283
Validation binary_cross_entropy = 0.501692
Epoch 284
Loss = 1.7175e-02, PNorm = 43.2392, GNorm = 0.4576, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.513165
Epoch 285
Validation binary_cross_entropy = 0.520498
Epoch 286
Validation binary_cross_entropy = 0.508654
Epoch 287
Validation binary_cross_entropy = 0.499602
Epoch 288
Validation binary_cross_entropy = 0.492180
Epoch 289
Loss = 1.1138e-02, PNorm = 43.2651, GNorm = 0.5658, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.487378
Epoch 290
Validation binary_cross_entropy = 0.482984
Epoch 291
Validation binary_cross_entropy = 0.486027
Epoch 292
Validation binary_cross_entropy = 0.493387
Epoch 293
Validation binary_cross_entropy = 0.502017
Epoch 294
Loss = 8.2524e-02, PNorm = 43.2874, GNorm = 0.8384, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.527880
Epoch 295
Validation binary_cross_entropy = 0.547434
Epoch 296
Validation binary_cross_entropy = 0.530090
Epoch 297
Validation binary_cross_entropy = 0.498662
Epoch 298
Validation binary_cross_entropy = 0.476115
Epoch 299
Loss = 7.5095e-03, PNorm = 43.3091, GNorm = 0.4253, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.474113
Model 0 best validation binary_cross_entropy = 0.313111 on epoch 21
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.150445
Ensemble test binary_cross_entropy = 0.150445
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.486460
Epoch 1
Validation binary_cross_entropy = 0.396658
Epoch 2
Validation binary_cross_entropy = 0.433345
Epoch 3
Validation binary_cross_entropy = 0.441802
Epoch 4
Loss = 5.3345e-01, PNorm = 39.7604, GNorm = 3.2142, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.335684
Epoch 5
Validation binary_cross_entropy = 0.664632
Epoch 6
Validation binary_cross_entropy = 0.393687
Epoch 7
Validation binary_cross_entropy = 0.497953
Epoch 8
Validation binary_cross_entropy = 0.337497
Epoch 9
Loss = 4.5324e-01, PNorm = 39.8818, GNorm = 2.2618, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.493478
Epoch 10
Validation binary_cross_entropy = 0.341568
Epoch 11
Validation binary_cross_entropy = 0.409045
Epoch 12
Validation binary_cross_entropy = 0.511628
Epoch 13
Validation binary_cross_entropy = 0.347290
Epoch 14
Loss = 3.2497e-01, PNorm = 40.0337, GNorm = 4.2520, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.446128
Epoch 15
Validation binary_cross_entropy = 0.530218
Epoch 16
Validation binary_cross_entropy = 0.360099
Epoch 17
Validation binary_cross_entropy = 0.353381
Epoch 18
Validation binary_cross_entropy = 0.434588
Epoch 19
Loss = 1.6009e-01, PNorm = 40.1684, GNorm = 2.2565, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.473606
Epoch 20
Validation binary_cross_entropy = 0.360591
Epoch 21
Validation binary_cross_entropy = 0.313704
Epoch 22
Validation binary_cross_entropy = 0.437884
Epoch 23
Validation binary_cross_entropy = 0.466465
Epoch 24
Loss = 2.7537e-01, PNorm = 40.2847, GNorm = 2.0318, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.374177
Epoch 25
Validation binary_cross_entropy = 0.407005
Epoch 26
Validation binary_cross_entropy = 0.440538
Epoch 27
Validation binary_cross_entropy = 0.433437
Epoch 28
Validation binary_cross_entropy = 0.349386
Epoch 29
Loss = 2.5775e-01, PNorm = 40.3866, GNorm = 2.8682, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.316663
Epoch 30
Validation binary_cross_entropy = 0.364342
Epoch 31
Validation binary_cross_entropy = 0.399478
Epoch 32
Validation binary_cross_entropy = 0.339923
Epoch 33
Validation binary_cross_entropy = 0.337551
Epoch 34
Loss = 2.1470e-01, PNorm = 40.4854, GNorm = 1.1655, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.395535
Epoch 35
Validation binary_cross_entropy = 0.493165
Epoch 36
Validation binary_cross_entropy = 0.372143
Epoch 37
Validation binary_cross_entropy = 0.363529
Epoch 38
Validation binary_cross_entropy = 0.375900
Epoch 39
Loss = 2.5324e-01, PNorm = 40.5839, GNorm = 2.5807, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.526210
Epoch 40
Validation binary_cross_entropy = 0.515975
Epoch 41
Validation binary_cross_entropy = 0.368587
Epoch 42
Validation binary_cross_entropy = 0.357658
Epoch 43
Validation binary_cross_entropy = 0.354301
Epoch 44
Loss = 1.9437e-01, PNorm = 40.6773, GNorm = 1.3551, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.385085
Epoch 45
Validation binary_cross_entropy = 0.431006
Epoch 46
Validation binary_cross_entropy = 0.364776
Epoch 47
Validation binary_cross_entropy = 0.348634
Epoch 48
Validation binary_cross_entropy = 0.371240
Epoch 49
Loss = 1.5381e-01, PNorm = 40.7680, GNorm = 2.1515, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.391035
Epoch 50
Validation binary_cross_entropy = 0.385975
Epoch 51
Validation binary_cross_entropy = 0.377993
Epoch 52
Validation binary_cross_entropy = 0.387843
Epoch 53
Validation binary_cross_entropy = 0.392158
Epoch 54
Loss = 1.1416e-01, PNorm = 40.8509, GNorm = 0.6307, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.412262
Epoch 55
Validation binary_cross_entropy = 0.409183
Epoch 56
Validation binary_cross_entropy = 0.399527
Epoch 57
Validation binary_cross_entropy = 0.377561
Epoch 58
Validation binary_cross_entropy = 0.378073
Epoch 59
Loss = 1.5166e-01, PNorm = 40.9289, GNorm = 2.9245, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.372056
Epoch 60
Validation binary_cross_entropy = 0.424314
Epoch 61
Validation binary_cross_entropy = 0.456821
Epoch 62
Validation binary_cross_entropy = 0.393666
Epoch 63
Validation binary_cross_entropy = 0.408673
Epoch 64
Loss = 9.7228e-02, PNorm = 41.0169, GNorm = 2.5157, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.426959
Epoch 65
Validation binary_cross_entropy = 0.400958
Epoch 66
Validation binary_cross_entropy = 0.452833
Epoch 67
Validation binary_cross_entropy = 0.390770
Epoch 68
Validation binary_cross_entropy = 0.370666
Epoch 69
Loss = 1.4046e-01, PNorm = 41.1003, GNorm = 2.7149, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.361942
Epoch 70
Validation binary_cross_entropy = 0.358128
Epoch 71
Validation binary_cross_entropy = 0.362325
Epoch 72
Validation binary_cross_entropy = 0.381128
Epoch 73
Validation binary_cross_entropy = 0.389153
Epoch 74
Loss = 7.4305e-02, PNorm = 41.1716, GNorm = 1.5480, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.404248
Epoch 75
Validation binary_cross_entropy = 0.438471
Epoch 76
Validation binary_cross_entropy = 0.411193
Epoch 77
Validation binary_cross_entropy = 0.387380
Epoch 78
Validation binary_cross_entropy = 0.387463
Epoch 79
Loss = 1.1835e-01, PNorm = 41.2381, GNorm = 1.8151, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.404028
Epoch 80
Validation binary_cross_entropy = 0.389464
Epoch 81
Validation binary_cross_entropy = 0.371821
Epoch 82
Validation binary_cross_entropy = 0.374991
Epoch 83
Validation binary_cross_entropy = 0.389930
Epoch 84
Loss = 1.3930e-01, PNorm = 41.2996, GNorm = 1.2999, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.394481
Epoch 85
Validation binary_cross_entropy = 0.407042
Epoch 86
Validation binary_cross_entropy = 0.421729
Epoch 87
Validation binary_cross_entropy = 0.540758
Epoch 88
Validation binary_cross_entropy = 0.551923
Epoch 89
Loss = 1.7286e-01, PNorm = 41.3678, GNorm = 2.4879, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.445335
Epoch 90
Validation binary_cross_entropy = 0.473782
Epoch 91
Validation binary_cross_entropy = 0.483300
Epoch 92
Validation binary_cross_entropy = 0.432242
Epoch 93
Validation binary_cross_entropy = 0.483336
Epoch 94
Loss = 1.8094e-01, PNorm = 41.4490, GNorm = 3.8898, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.446869
Epoch 95
Validation binary_cross_entropy = 0.370213
Epoch 96
Validation binary_cross_entropy = 0.412871
Epoch 97
Validation binary_cross_entropy = 0.401030
Epoch 98
Validation binary_cross_entropy = 0.381716
Epoch 99
Loss = 9.8678e-02, PNorm = 41.5485, GNorm = 2.3332, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.376597
Epoch 100
Validation binary_cross_entropy = 0.371696
Epoch 101
Validation binary_cross_entropy = 0.362164
Epoch 102
Validation binary_cross_entropy = 0.372026
Epoch 103
Validation binary_cross_entropy = 0.399780
Epoch 104
Loss = 1.1375e-01, PNorm = 41.6340, GNorm = 2.2387, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.400190
Epoch 105
Validation binary_cross_entropy = 0.413873
Epoch 106
Validation binary_cross_entropy = 0.448821
Epoch 107
Validation binary_cross_entropy = 0.443061
Epoch 108
Validation binary_cross_entropy = 0.444499
Epoch 109
Loss = 7.2564e-02, PNorm = 41.7053, GNorm = 1.8375, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.457026
Epoch 110
Validation binary_cross_entropy = 0.455747
Epoch 111
Validation binary_cross_entropy = 0.422989
Epoch 112
Validation binary_cross_entropy = 0.397437
Epoch 113
Validation binary_cross_entropy = 0.389961
Epoch 114
Loss = 7.6852e-02, PNorm = 41.7595, GNorm = 0.6372, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.395100
Epoch 115
Validation binary_cross_entropy = 0.405191
Epoch 116
Validation binary_cross_entropy = 0.434018
Epoch 117
Validation binary_cross_entropy = 0.460661
Epoch 118
Validation binary_cross_entropy = 0.488035
Epoch 119
Loss = 5.3011e-02, PNorm = 41.8160, GNorm = 1.1032, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.482120
Epoch 120
Validation binary_cross_entropy = 0.450300
Epoch 121
Validation binary_cross_entropy = 0.436662
Epoch 122
Validation binary_cross_entropy = 0.448246
Epoch 123
Validation binary_cross_entropy = 0.428337
Epoch 124
Loss = 6.6542e-02, PNorm = 41.8637, GNorm = 1.7306, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.423819
Epoch 125
Validation binary_cross_entropy = 0.434326
Epoch 126
Validation binary_cross_entropy = 0.433157
Epoch 127
Validation binary_cross_entropy = 0.440301
Epoch 128
Validation binary_cross_entropy = 0.442869
Epoch 129
Loss = 9.9168e-02, PNorm = 41.9111, GNorm = 0.2208, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.459537
Epoch 130
Validation binary_cross_entropy = 0.483011
Epoch 131
Validation binary_cross_entropy = 0.479924
Epoch 132
Validation binary_cross_entropy = 0.479589
Epoch 133
Validation binary_cross_entropy = 0.461251
Epoch 134
Loss = 6.6775e-02, PNorm = 41.9572, GNorm = 1.2295, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.443277
Epoch 135
Validation binary_cross_entropy = 0.455260
Epoch 136
Validation binary_cross_entropy = 0.457557
Epoch 137
Validation binary_cross_entropy = 0.461157
Epoch 138
Validation binary_cross_entropy = 0.464021
Epoch 139
Loss = 8.8079e-02, PNorm = 42.0023, GNorm = 0.7073, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.462646
Epoch 140
Validation binary_cross_entropy = 0.441157
Epoch 141
Validation binary_cross_entropy = 0.394053
Epoch 142
Validation binary_cross_entropy = 0.380073
Epoch 143
Validation binary_cross_entropy = 0.380808
Epoch 144
Loss = 8.0894e-02, PNorm = 42.0567, GNorm = 1.1674, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.388468
Epoch 145
Validation binary_cross_entropy = 0.391909
Epoch 146
Validation binary_cross_entropy = 0.381872
Epoch 147
Validation binary_cross_entropy = 0.390038
Epoch 148
Validation binary_cross_entropy = 0.406832
Epoch 149
Loss = 6.2240e-02, PNorm = 42.1180, GNorm = 1.1740, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.424000
Epoch 150
Validation binary_cross_entropy = 0.470751
Epoch 151
Validation binary_cross_entropy = 0.507373
Epoch 152
Validation binary_cross_entropy = 0.499308
Epoch 153
Validation binary_cross_entropy = 0.476597
Epoch 154
Loss = 8.1707e-02, PNorm = 42.1764, GNorm = 0.4113, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.445842
Epoch 155
Validation binary_cross_entropy = 0.462932
Epoch 156
Validation binary_cross_entropy = 0.474213
Epoch 157
Validation binary_cross_entropy = 0.474474
Epoch 158
Validation binary_cross_entropy = 0.501127
Epoch 159
Loss = 1.0300e-01, PNorm = 42.2378, GNorm = 2.5399, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.531199
Epoch 160
Validation binary_cross_entropy = 0.526291
Epoch 161
Validation binary_cross_entropy = 0.523540
Epoch 162
Validation binary_cross_entropy = 0.536294
Epoch 163
Validation binary_cross_entropy = 0.553119
Epoch 164
Loss = 7.8261e-02, PNorm = 42.2996, GNorm = 2.8537, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.539282
Epoch 165
Validation binary_cross_entropy = 0.484681
Epoch 166
Validation binary_cross_entropy = 0.483145
Epoch 167
Validation binary_cross_entropy = 0.560659
Epoch 168
Validation binary_cross_entropy = 0.579426
Epoch 169
Loss = 6.8477e-02, PNorm = 42.3580, GNorm = 1.7146, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.528594
Epoch 170
Validation binary_cross_entropy = 0.491855
Epoch 171
Validation binary_cross_entropy = 0.495212
Epoch 172
Validation binary_cross_entropy = 0.510271
Epoch 173
Validation binary_cross_entropy = 0.500821
Epoch 174
Loss = 5.7787e-02, PNorm = 42.4191, GNorm = 0.1612, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.561361
Epoch 175
Validation binary_cross_entropy = 0.610509
Epoch 176
Validation binary_cross_entropy = 0.583026
Epoch 177
Validation binary_cross_entropy = 0.565807
Epoch 178
Validation binary_cross_entropy = 0.537007
Epoch 179
Loss = 5.7753e-02, PNorm = 42.4710, GNorm = 0.5087, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.503113
Epoch 180
Validation binary_cross_entropy = 0.486860
Epoch 181
Validation binary_cross_entropy = 0.480019
Epoch 182
Validation binary_cross_entropy = 0.478284
Epoch 183
Validation binary_cross_entropy = 0.478973
Epoch 184
Loss = 9.8284e-02, PNorm = 42.5061, GNorm = 0.1556, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.511373
Epoch 185
Validation binary_cross_entropy = 0.547028
Epoch 186
Validation binary_cross_entropy = 0.560597
Epoch 187
Validation binary_cross_entropy = 0.540618
Epoch 188
Validation binary_cross_entropy = 0.514612
Epoch 189
Loss = 3.6789e-02, PNorm = 42.5436, GNorm = 0.7520, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.489669
Epoch 190
Validation binary_cross_entropy = 0.477290
Epoch 191
Validation binary_cross_entropy = 0.483583
Epoch 192
Validation binary_cross_entropy = 0.498800
Epoch 193
Validation binary_cross_entropy = 0.517727
Epoch 194
Loss = 3.3326e-02, PNorm = 42.5750, GNorm = 1.2123, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.516483
Epoch 195
Validation binary_cross_entropy = 0.510829
Epoch 196
Validation binary_cross_entropy = 0.512469
Epoch 197
Validation binary_cross_entropy = 0.523340
Epoch 198
Validation binary_cross_entropy = 0.514016
Epoch 199
Loss = 1.5870e-02, PNorm = 42.6045, GNorm = 0.2178, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.496706
Epoch 200
Validation binary_cross_entropy = 0.503480
Epoch 201
Validation binary_cross_entropy = 0.523723
Epoch 202
Validation binary_cross_entropy = 0.540183
Epoch 203
Validation binary_cross_entropy = 0.546361
Epoch 204
Loss = 1.1695e-01, PNorm = 42.6343, GNorm = 2.7389, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.549910
Epoch 205
Validation binary_cross_entropy = 0.556692
Epoch 206
Validation binary_cross_entropy = 0.546946
Epoch 207
Validation binary_cross_entropy = 0.513121
Epoch 208
Validation binary_cross_entropy = 0.471257
Epoch 209
Loss = 1.5383e-02, PNorm = 42.6671, GNorm = 0.3675, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.457862
Epoch 210
Validation binary_cross_entropy = 0.463158
Epoch 211
Validation binary_cross_entropy = 0.462662
Epoch 212
Validation binary_cross_entropy = 0.471271
Epoch 213
Validation binary_cross_entropy = 0.483712
Epoch 214
Loss = 6.0523e-03, PNorm = 42.7037, GNorm = 0.1810, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.495798
Epoch 215
Validation binary_cross_entropy = 0.514515
Epoch 216
Validation binary_cross_entropy = 0.522811
Epoch 217
Validation binary_cross_entropy = 0.508817
Epoch 218
Validation binary_cross_entropy = 0.495983
Epoch 219
Loss = 4.4098e-02, PNorm = 42.7333, GNorm = 1.5134, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.493295
Epoch 220
Validation binary_cross_entropy = 0.500078
Epoch 221
Validation binary_cross_entropy = 0.516829
Epoch 222
Validation binary_cross_entropy = 0.540362
Epoch 223
Validation binary_cross_entropy = 0.540332
Epoch 224
Loss = 2.2609e-02, PNorm = 42.7659, GNorm = 0.7495, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.520850
Epoch 225
Validation binary_cross_entropy = 0.518523
Epoch 226
Validation binary_cross_entropy = 0.518534
Epoch 227
Validation binary_cross_entropy = 0.535579
Epoch 228
Validation binary_cross_entropy = 0.551013
Epoch 229
Loss = 1.1104e-02, PNorm = 42.7968, GNorm = 0.1657, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.549819
Epoch 230
Validation binary_cross_entropy = 0.521285
Epoch 231
Validation binary_cross_entropy = 0.519952
Epoch 232
Validation binary_cross_entropy = 0.533607
Epoch 233
Validation binary_cross_entropy = 0.527270
Epoch 234
Loss = 2.5176e-02, PNorm = 42.8284, GNorm = 1.3906, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.526473
Epoch 235
Validation binary_cross_entropy = 0.541547
Epoch 236
Validation binary_cross_entropy = 0.564179
Epoch 237
Validation binary_cross_entropy = 0.574710
Epoch 238
Validation binary_cross_entropy = 0.566737
Epoch 239
Loss = 3.3515e-02, PNorm = 42.8692, GNorm = 0.6055, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.518735
Epoch 240
Validation binary_cross_entropy = 0.479726
Epoch 241
Validation binary_cross_entropy = 0.465393
Epoch 242
Validation binary_cross_entropy = 0.460678
Epoch 243
Validation binary_cross_entropy = 0.462108
Epoch 244
Loss = 2.4735e-02, PNorm = 42.9062, GNorm = 0.9979, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.468166
Epoch 245
Validation binary_cross_entropy = 0.480130
Epoch 246
Validation binary_cross_entropy = 0.528125
Epoch 247
Validation binary_cross_entropy = 0.578646
Epoch 248
Validation binary_cross_entropy = 0.606561
Epoch 249
Loss = 3.4407e-02, PNorm = 42.9429, GNorm = 1.7060, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.582496
Epoch 250
Validation binary_cross_entropy = 0.546275
Epoch 251
Validation binary_cross_entropy = 0.523841
Epoch 252
Validation binary_cross_entropy = 0.515351
Epoch 253
Validation binary_cross_entropy = 0.507744
Epoch 254
Loss = 8.6605e-02, PNorm = 42.9771, GNorm = 1.8843, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.514138
Epoch 255
Validation binary_cross_entropy = 0.529972
Epoch 256
Validation binary_cross_entropy = 0.539231
Epoch 257
Validation binary_cross_entropy = 0.545663
Epoch 258
Validation binary_cross_entropy = 0.539207
Epoch 259
Loss = 1.4208e-02, PNorm = 43.0103, GNorm = 0.4114, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.534377
Epoch 260
Validation binary_cross_entropy = 0.533701
Epoch 261
Validation binary_cross_entropy = 0.532643
Epoch 262
Validation binary_cross_entropy = 0.528361
Epoch 263
Validation binary_cross_entropy = 0.518948
Epoch 264
Loss = 1.7110e-02, PNorm = 43.0380, GNorm = 0.0974, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.512241
Epoch 265
Validation binary_cross_entropy = 0.512393
Epoch 266
Validation binary_cross_entropy = 0.518185
Epoch 267
Validation binary_cross_entropy = 0.535385
Epoch 268
Validation binary_cross_entropy = 0.541755
Epoch 269
Loss = 3.3582e-02, PNorm = 43.0616, GNorm = 1.0624, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.538278
Epoch 270
Validation binary_cross_entropy = 0.519925
Epoch 271
Validation binary_cross_entropy = 0.517062
Epoch 272
Validation binary_cross_entropy = 0.522104
Epoch 273
Validation binary_cross_entropy = 0.535442
Epoch 274
Loss = 2.0917e-02, PNorm = 43.0821, GNorm = 1.5114, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.553525
Epoch 275
Validation binary_cross_entropy = 0.585533
Epoch 276
Validation binary_cross_entropy = 0.618939
Epoch 277
Validation binary_cross_entropy = 0.664942
Epoch 278
Validation binary_cross_entropy = 0.691221
Epoch 279
Loss = 6.3949e-02, PNorm = 43.1083, GNorm = 1.8321, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.663440
Epoch 280
Validation binary_cross_entropy = 0.628169
Epoch 281
Validation binary_cross_entropy = 0.619169
Epoch 282
Validation binary_cross_entropy = 0.605325
Epoch 283
Validation binary_cross_entropy = 0.597021
Epoch 284
Loss = 2.7280e-02, PNorm = 43.1370, GNorm = 1.2596, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.583307
Epoch 285
Validation binary_cross_entropy = 0.569018
Epoch 286
Validation binary_cross_entropy = 0.559248
Epoch 287
Validation binary_cross_entropy = 0.563413
Epoch 288
Validation binary_cross_entropy = 0.582509
Epoch 289
Loss = 5.6449e-02, PNorm = 43.1698, GNorm = 2.4508, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.605205
Epoch 290
Validation binary_cross_entropy = 0.623391
Epoch 291
Validation binary_cross_entropy = 0.631371
Epoch 292
Validation binary_cross_entropy = 0.634647
Epoch 293
Validation binary_cross_entropy = 0.620971
Epoch 294
Loss = 5.5106e-02, PNorm = 43.2064, GNorm = 0.5010, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.617081
Epoch 295
Validation binary_cross_entropy = 0.620717
Epoch 296
Validation binary_cross_entropy = 0.621002
Epoch 297
Validation binary_cross_entropy = 0.585635
Epoch 298
Validation binary_cross_entropy = 0.553213
Epoch 299
Loss = 1.4327e-02, PNorm = 43.2382, GNorm = 0.3204, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.536739
Model 0 best validation binary_cross_entropy = 0.313704 on epoch 21
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.150820
Ensemble test binary_cross_entropy = 0.150820
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.535885
Epoch 1
Validation binary_cross_entropy = 0.333639
Epoch 2
Validation binary_cross_entropy = 0.408723
Epoch 3
Validation binary_cross_entropy = 0.528343
Epoch 4
Loss = 4.9828e-01, PNorm = 39.7592, GNorm = 2.4257, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.345564
Epoch 5
Validation binary_cross_entropy = 0.565491
Epoch 6
Validation binary_cross_entropy = 0.479789
Epoch 7
Validation binary_cross_entropy = 0.349824
Epoch 8
Validation binary_cross_entropy = 0.556357
Epoch 9
Loss = 4.4964e-01, PNorm = 39.8829, GNorm = 4.0681, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.368555
Epoch 10
Validation binary_cross_entropy = 0.363343
Epoch 11
Validation binary_cross_entropy = 0.541000
Epoch 12
Validation binary_cross_entropy = 0.377346
Epoch 13
Validation binary_cross_entropy = 0.471767
Epoch 14
Loss = 3.9805e-01, PNorm = 40.0330, GNorm = 3.7538, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.425207
Epoch 15
Validation binary_cross_entropy = 0.348733
Epoch 16
Validation binary_cross_entropy = 0.348850
Epoch 17
Validation binary_cross_entropy = 0.413685
Epoch 18
Validation binary_cross_entropy = 0.454443
Epoch 19
Loss = 2.3041e-01, PNorm = 40.1725, GNorm = 2.2229, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.429424
Epoch 20
Validation binary_cross_entropy = 0.361153
Epoch 21
Validation binary_cross_entropy = 0.341820
Epoch 22
Validation binary_cross_entropy = 0.524005
Epoch 23
Validation binary_cross_entropy = 0.507929
Epoch 24
Loss = 3.6745e-01, PNorm = 40.2980, GNorm = 2.8525, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.335725
Epoch 25
Validation binary_cross_entropy = 0.350716
Epoch 26
Validation binary_cross_entropy = 0.491711
Epoch 27
Validation binary_cross_entropy = 0.327683
Epoch 28
Validation binary_cross_entropy = 0.308520
Epoch 29
Loss = 1.3933e-01, PNorm = 40.4079, GNorm = 1.7606, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.336827
Epoch 30
Validation binary_cross_entropy = 0.431741
Epoch 31
Validation binary_cross_entropy = 0.459132
Epoch 32
Validation binary_cross_entropy = 0.388389
Epoch 33
Validation binary_cross_entropy = 0.388497
Epoch 34
Loss = 1.2606e-01, PNorm = 40.5037, GNorm = 1.1383, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.436267
Epoch 35
Validation binary_cross_entropy = 0.486915
Epoch 36
Validation binary_cross_entropy = 0.423758
Epoch 37
Validation binary_cross_entropy = 0.412545
Epoch 38
Validation binary_cross_entropy = 0.428893
Epoch 39
Loss = 9.8430e-02, PNorm = 40.5983, GNorm = 1.2603, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.454380
Epoch 40
Validation binary_cross_entropy = 0.445932
Epoch 41
Validation binary_cross_entropy = 0.428277
Epoch 42
Validation binary_cross_entropy = 0.398847
Epoch 43
Validation binary_cross_entropy = 0.396803
Epoch 44
Loss = 1.6798e-01, PNorm = 40.6741, GNorm = 1.6971, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.401345
Epoch 45
Validation binary_cross_entropy = 0.402796
Epoch 46
Validation binary_cross_entropy = 0.401166
Epoch 47
Validation binary_cross_entropy = 0.431139
Epoch 48
Validation binary_cross_entropy = 0.460429
Epoch 49
Loss = 1.4817e-01, PNorm = 40.7491, GNorm = 2.3929, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.445955
Epoch 50
Validation binary_cross_entropy = 0.432147
Epoch 51
Validation binary_cross_entropy = 0.427952
Epoch 52
Validation binary_cross_entropy = 0.491861
Epoch 53
Validation binary_cross_entropy = 0.550066
Epoch 54
Loss = 1.0426e-01, PNorm = 40.8300, GNorm = 1.3887, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.416021
Epoch 55
Validation binary_cross_entropy = 0.409248
Epoch 56
Validation binary_cross_entropy = 0.416776
Epoch 57
Validation binary_cross_entropy = 0.414197
Epoch 58
Validation binary_cross_entropy = 0.431917
Epoch 59
Loss = 9.8626e-02, PNorm = 40.9115, GNorm = 2.9460, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.415789
Epoch 60
Validation binary_cross_entropy = 0.396657
Epoch 61
Validation binary_cross_entropy = 0.405698
Epoch 62
Validation binary_cross_entropy = 0.413554
Epoch 63
Validation binary_cross_entropy = 0.406526
Epoch 64
Loss = 8.2241e-02, PNorm = 40.9899, GNorm = 0.7401, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.399122
Epoch 65
Validation binary_cross_entropy = 0.416915
Epoch 66
Validation binary_cross_entropy = 0.428113
Epoch 67
Validation binary_cross_entropy = 0.435010
Epoch 68
Validation binary_cross_entropy = 0.432454
Epoch 69
Loss = 9.4412e-02, PNorm = 41.0658, GNorm = 0.7494, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.430535
Epoch 70
Validation binary_cross_entropy = 0.435972
Epoch 71
Validation binary_cross_entropy = 0.431432
Epoch 72
Validation binary_cross_entropy = 0.426197
Epoch 73
Validation binary_cross_entropy = 0.445476
Epoch 74
Loss = 8.0635e-02, PNorm = 41.1380, GNorm = 1.5592, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.456212
Epoch 75
Validation binary_cross_entropy = 0.462303
Epoch 76
Validation binary_cross_entropy = 0.458866
Epoch 77
Validation binary_cross_entropy = 0.446497
Epoch 78
Validation binary_cross_entropy = 0.449682
Epoch 79
Loss = 1.7518e-01, PNorm = 41.2041, GNorm = 2.5959, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.443847
Epoch 80
Validation binary_cross_entropy = 0.449944
Epoch 81
Validation binary_cross_entropy = 0.469971
Epoch 82
Validation binary_cross_entropy = 0.472635
Epoch 83
Validation binary_cross_entropy = 0.456279
Epoch 84
Loss = 9.4106e-02, PNorm = 41.2684, GNorm = 1.3538, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.441455
Epoch 85
Validation binary_cross_entropy = 0.421586
Epoch 86
Validation binary_cross_entropy = 0.406581
Epoch 87
Validation binary_cross_entropy = 0.408647
Epoch 88
Validation binary_cross_entropy = 0.385032
Epoch 89
Loss = 1.4555e-01, PNorm = 41.3341, GNorm = 1.1360, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.366179
Epoch 90
Validation binary_cross_entropy = 0.384191
Epoch 91
Validation binary_cross_entropy = 0.442882
Epoch 92
Validation binary_cross_entropy = 0.450693
Epoch 93
Validation binary_cross_entropy = 0.426560
Epoch 94
Loss = 7.4491e-02, PNorm = 41.4095, GNorm = 0.8244, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.425780
Epoch 95
Validation binary_cross_entropy = 0.433261
Epoch 96
Validation binary_cross_entropy = 0.436372
Epoch 97
Validation binary_cross_entropy = 0.430695
Epoch 98
Validation binary_cross_entropy = 0.485270
Epoch 99
Loss = 6.1625e-02, PNorm = 41.4888, GNorm = 1.9798, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.501020
Epoch 100
Validation binary_cross_entropy = 0.474602
Epoch 101
Validation binary_cross_entropy = 0.462842
Epoch 102
Validation binary_cross_entropy = 0.421943
Epoch 103
Validation binary_cross_entropy = 0.417216
Epoch 104
Loss = 1.1801e-01, PNorm = 41.5635, GNorm = 2.0750, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.416795
Epoch 105
Validation binary_cross_entropy = 0.400350
Epoch 106
Validation binary_cross_entropy = 0.406519
Epoch 107
Validation binary_cross_entropy = 0.411810
Epoch 108
Validation binary_cross_entropy = 0.405479
Epoch 109
Loss = 2.6187e-02, PNorm = 41.6290, GNorm = 0.3081, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.438940
Epoch 110
Validation binary_cross_entropy = 0.409409
Epoch 111
Validation binary_cross_entropy = 0.380519
Epoch 112
Validation binary_cross_entropy = 0.393553
Epoch 113
Validation binary_cross_entropy = 0.396807
Epoch 114
Loss = 6.2146e-02, PNorm = 41.6918, GNorm = 0.8508, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.412640
Epoch 115
Validation binary_cross_entropy = 0.412587
Epoch 116
Validation binary_cross_entropy = 0.401953
Epoch 117
Validation binary_cross_entropy = 0.390874
Epoch 118
Validation binary_cross_entropy = 0.411318
Epoch 119
Loss = 6.8796e-02, PNorm = 41.7547, GNorm = 0.7478, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.449406
Epoch 120
Validation binary_cross_entropy = 0.470313
Epoch 121
Validation binary_cross_entropy = 0.432852
Epoch 122
Validation binary_cross_entropy = 0.399724
Epoch 123
Validation binary_cross_entropy = 0.387749
Epoch 124
Loss = 1.5337e-01, PNorm = 41.8076, GNorm = 0.7596, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.458251
Epoch 125
Validation binary_cross_entropy = 0.461677
Epoch 126
Validation binary_cross_entropy = 0.424811
Epoch 127
Validation binary_cross_entropy = 0.428180
Epoch 128
Validation binary_cross_entropy = 0.442086
Epoch 129
Loss = 1.7541e-01, PNorm = 41.8604, GNorm = 0.5490, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.458024
Epoch 130
Validation binary_cross_entropy = 0.466908
Epoch 131
Validation binary_cross_entropy = 0.438566
Epoch 132
Validation binary_cross_entropy = 0.420352
Epoch 133
Validation binary_cross_entropy = 0.428483
Epoch 134
Loss = 5.6048e-02, PNorm = 41.9094, GNorm = 1.2175, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.437908
Epoch 135
Validation binary_cross_entropy = 0.462673
Epoch 136
Validation binary_cross_entropy = 0.520476
Epoch 137
Validation binary_cross_entropy = 0.468904
Epoch 138
Validation binary_cross_entropy = 0.435488
Epoch 139
Loss = 4.3448e-02, PNorm = 41.9557, GNorm = 0.4325, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.429995
Epoch 140
Validation binary_cross_entropy = 0.427109
Epoch 141
Validation binary_cross_entropy = 0.437248
Epoch 142
Validation binary_cross_entropy = 0.445226
Epoch 143
Validation binary_cross_entropy = 0.438564
Epoch 144
Loss = 8.8051e-02, PNorm = 42.0015, GNorm = 1.6546, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.442420
Epoch 145
Validation binary_cross_entropy = 0.428694
Epoch 146
Validation binary_cross_entropy = 0.425992
Epoch 147
Validation binary_cross_entropy = 0.437467
Epoch 148
Validation binary_cross_entropy = 0.456394
Epoch 149
Loss = 3.9600e-02, PNorm = 42.0601, GNorm = 1.6884, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.467365
Epoch 150
Validation binary_cross_entropy = 0.460510
Epoch 151
Validation binary_cross_entropy = 0.477954
Epoch 152
Validation binary_cross_entropy = 0.489497
Epoch 153
Validation binary_cross_entropy = 0.502364
Epoch 154
Loss = 1.8049e-01, PNorm = 42.1098, GNorm = 2.9384, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.533637
Epoch 155
Validation binary_cross_entropy = 0.566064
Epoch 156
Validation binary_cross_entropy = 0.535519
Epoch 157
Validation binary_cross_entropy = 0.469122
Epoch 158
Validation binary_cross_entropy = 0.428889
Epoch 159
Loss = 1.4057e-01, PNorm = 42.1599, GNorm = 1.5180, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.460345
Epoch 160
Validation binary_cross_entropy = 0.415412
Epoch 161
Validation binary_cross_entropy = 0.425856
Epoch 162
Validation binary_cross_entropy = 0.495311
Epoch 163
Validation binary_cross_entropy = 0.504658
Epoch 164
Loss = 1.0660e-01, PNorm = 42.2149, GNorm = 2.0373, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.487834
Epoch 165
Validation binary_cross_entropy = 0.484807
Epoch 166
Validation binary_cross_entropy = 0.507721
Epoch 167
Validation binary_cross_entropy = 0.531019
Epoch 168
Validation binary_cross_entropy = 0.552778
Epoch 169
Loss = 1.9950e-01, PNorm = 42.2652, GNorm = 2.2457, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.567528
Epoch 170
Validation binary_cross_entropy = 0.526477
Epoch 171
Validation binary_cross_entropy = 0.481102
Epoch 172
Validation binary_cross_entropy = 0.464497
Epoch 173
Validation binary_cross_entropy = 0.459979
Epoch 174
Loss = 1.3056e-01, PNorm = 42.3114, GNorm = 3.2563, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.468420
Epoch 175
Validation binary_cross_entropy = 0.495824
Epoch 176
Validation binary_cross_entropy = 0.508302
Epoch 177
Validation binary_cross_entropy = 0.497667
Epoch 178
Validation binary_cross_entropy = 0.488537
Epoch 179
Loss = 1.0048e-02, PNorm = 42.3467, GNorm = 0.3760, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.494513
Epoch 180
Validation binary_cross_entropy = 0.493526
Epoch 181
Validation binary_cross_entropy = 0.493916
Epoch 182
Validation binary_cross_entropy = 0.483710
Epoch 183
Validation binary_cross_entropy = 0.480434
Epoch 184
Loss = 3.5707e-02, PNorm = 42.3912, GNorm = 0.4238, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.465655
Epoch 185
Validation binary_cross_entropy = 0.460214
Epoch 186
Validation binary_cross_entropy = 0.460326
Epoch 187
Validation binary_cross_entropy = 0.464596
Epoch 188
Validation binary_cross_entropy = 0.464622
Epoch 189
Loss = 2.7672e-02, PNorm = 42.4366, GNorm = 0.8129, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.472002
Epoch 190
Validation binary_cross_entropy = 0.500708
Epoch 191
Validation binary_cross_entropy = 0.520811
Epoch 192
Validation binary_cross_entropy = 0.492057
Epoch 193
Validation binary_cross_entropy = 0.451274
Epoch 194
Loss = 5.0966e-02, PNorm = 42.4754, GNorm = 1.0568, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.427646
Epoch 195
Validation binary_cross_entropy = 0.419869
Epoch 196
Validation binary_cross_entropy = 0.423206
Epoch 197
Validation binary_cross_entropy = 0.445783
Epoch 198
Validation binary_cross_entropy = 0.478692
Epoch 199
Loss = 5.7473e-02, PNorm = 42.5182, GNorm = 0.0908, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.514850
Epoch 200
Validation binary_cross_entropy = 0.519562
Epoch 201
Validation binary_cross_entropy = 0.497070
Epoch 202
Validation binary_cross_entropy = 0.486646
Epoch 203
Validation binary_cross_entropy = 0.487561
Epoch 204
Loss = 6.2628e-02, PNorm = 42.5566, GNorm = 1.4251, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.485244
Epoch 205
Validation binary_cross_entropy = 0.480373
Epoch 206
Validation binary_cross_entropy = 0.505859
Epoch 207
Validation binary_cross_entropy = 0.508714
Epoch 208
Validation binary_cross_entropy = 0.504033
Epoch 209
Loss = 2.6891e-02, PNorm = 42.6032, GNorm = 0.5679, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.485805
Epoch 210
Validation binary_cross_entropy = 0.470473
Epoch 211
Validation binary_cross_entropy = 0.460997
Epoch 212
Validation binary_cross_entropy = 0.455868
Epoch 213
Validation binary_cross_entropy = 0.457057
Epoch 214
Loss = 6.7321e-02, PNorm = 42.6457, GNorm = 1.4755, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.462510
Epoch 215
Validation binary_cross_entropy = 0.471885
Epoch 216
Validation binary_cross_entropy = 0.475793
Epoch 217
Validation binary_cross_entropy = 0.502717
Epoch 218
Validation binary_cross_entropy = 0.514889
Epoch 219
Loss = 2.5252e-02, PNorm = 42.6816, GNorm = 1.1158, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.509723
Epoch 220
Validation binary_cross_entropy = 0.505289
Epoch 221
Validation binary_cross_entropy = 0.506447
Epoch 222
Validation binary_cross_entropy = 0.522101
Epoch 223
Validation binary_cross_entropy = 0.532664
Epoch 224
Loss = 6.9027e-03, PNorm = 42.7172, GNorm = 0.2396, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.542683
Epoch 225
Validation binary_cross_entropy = 0.543985
Epoch 226
Validation binary_cross_entropy = 0.559646
Epoch 227
Validation binary_cross_entropy = 0.561601
Epoch 228
Validation binary_cross_entropy = 0.570049
Epoch 229
Loss = 3.8821e-02, PNorm = 42.7539, GNorm = 0.6557, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.594680
Epoch 230
Validation binary_cross_entropy = 0.586454
Epoch 231
Validation binary_cross_entropy = 0.555278
Epoch 232
Validation binary_cross_entropy = 0.521128
Epoch 233
Validation binary_cross_entropy = 0.507933
Epoch 234
Loss = 5.1810e-02, PNorm = 42.7925, GNorm = 1.5181, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.513651
Epoch 235
Validation binary_cross_entropy = 0.520250
Epoch 236
Validation binary_cross_entropy = 0.531516
Epoch 237
Validation binary_cross_entropy = 0.551004
Epoch 238
Validation binary_cross_entropy = 0.582306
Epoch 239
Loss = 5.8371e-02, PNorm = 42.8265, GNorm = 0.4442, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.560975
Epoch 240
Validation binary_cross_entropy = 0.544620
Epoch 241
Validation binary_cross_entropy = 0.515611
Epoch 242
Validation binary_cross_entropy = 0.510897
Epoch 243
Validation binary_cross_entropy = 0.534279
Epoch 244
Loss = 5.6067e-02, PNorm = 42.8703, GNorm = 0.3842, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.571334
Epoch 245
Validation binary_cross_entropy = 0.600518
Epoch 246
Validation binary_cross_entropy = 0.620948
Epoch 247
Validation binary_cross_entropy = 0.642230
Epoch 248
Validation binary_cross_entropy = 0.672631
Epoch 249
Loss = 4.2130e-02, PNorm = 42.9173, GNorm = 1.0928, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.650990
Epoch 250
Validation binary_cross_entropy = 0.575206
Epoch 251
Validation binary_cross_entropy = 0.515824
Epoch 252
Validation binary_cross_entropy = 0.471010
Epoch 253
Validation binary_cross_entropy = 0.451008
Epoch 254
Loss = 7.1673e-02, PNorm = 42.9574, GNorm = 2.3060, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.466012
Epoch 255
Validation binary_cross_entropy = 0.509923
Epoch 256
Validation binary_cross_entropy = 0.559214
Epoch 257
Validation binary_cross_entropy = 0.598910
Epoch 258
Validation binary_cross_entropy = 0.623930
Epoch 259
Loss = 7.5680e-02, PNorm = 43.0036, GNorm = 1.1339, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.583585
Epoch 260
Validation binary_cross_entropy = 0.546606
Epoch 261
Validation binary_cross_entropy = 0.518311
Epoch 262
Validation binary_cross_entropy = 0.508224
Epoch 263
Validation binary_cross_entropy = 0.525524
Epoch 264
Loss = 7.0160e-02, PNorm = 43.0386, GNorm = 1.1681, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.540398
Epoch 265
Validation binary_cross_entropy = 0.552977
Epoch 266
Validation binary_cross_entropy = 0.565619
Epoch 267
Validation binary_cross_entropy = 0.570388
Epoch 268
Validation binary_cross_entropy = 0.600267
Epoch 269
Loss = 3.3179e-02, PNorm = 43.0730, GNorm = 1.7301, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.607956
Epoch 270
Validation binary_cross_entropy = 0.595678
Epoch 271
Validation binary_cross_entropy = 0.592583
Epoch 272
Validation binary_cross_entropy = 0.600591
Epoch 273
Validation binary_cross_entropy = 0.610660
Epoch 274
Loss = 1.4346e-02, PNorm = 43.1035, GNorm = 0.4124, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.620287
Epoch 275
Validation binary_cross_entropy = 0.619783
Epoch 276
Validation binary_cross_entropy = 0.606395
Epoch 277
Validation binary_cross_entropy = 0.602314
Epoch 278
Validation binary_cross_entropy = 0.610574
Epoch 279
Loss = 8.9416e-03, PNorm = 43.1271, GNorm = 0.3731, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.617203
Epoch 280
Validation binary_cross_entropy = 0.611535
Epoch 281
Validation binary_cross_entropy = 0.602523
Epoch 282
Validation binary_cross_entropy = 0.600272
Epoch 283
Validation binary_cross_entropy = 0.580015
Epoch 284
Loss = 7.4529e-02, PNorm = 43.1520, GNorm = 2.5850, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.575397
Epoch 285
Validation binary_cross_entropy = 0.565219
Epoch 286
Validation binary_cross_entropy = 0.564689
Epoch 287
Validation binary_cross_entropy = 0.571114
Epoch 288
Validation binary_cross_entropy = 0.563401
Epoch 289
Loss = 7.9770e-03, PNorm = 43.1765, GNorm = 0.4053, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.551271
Epoch 290
Validation binary_cross_entropy = 0.545513
Epoch 291
Validation binary_cross_entropy = 0.558499
Epoch 292
Validation binary_cross_entropy = 0.606990
Epoch 293
Validation binary_cross_entropy = 0.642568
Epoch 294
Loss = 8.4800e-02, PNorm = 43.2032, GNorm = 0.0923, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.641134
Epoch 295
Validation binary_cross_entropy = 0.621071
Epoch 296
Validation binary_cross_entropy = 0.621446
Epoch 297
Validation binary_cross_entropy = 0.631440
Epoch 298
Validation binary_cross_entropy = 0.636093
Epoch 299
Loss = 1.6130e-02, PNorm = 43.2295, GNorm = 0.8021, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.626120
Model 0 best validation binary_cross_entropy = 0.308520 on epoch 28
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.129031
Ensemble test binary_cross_entropy = 0.129031
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.627072
Epoch 1
Validation binary_cross_entropy = 0.314395
Epoch 2
Validation binary_cross_entropy = 0.464534
Epoch 3
Validation binary_cross_entropy = 0.799640
Epoch 4
Loss = 6.6440e-01, PNorm = 39.7578, GNorm = 2.1810, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.357340
Epoch 5
Validation binary_cross_entropy = 0.335858
Epoch 6
Validation binary_cross_entropy = 0.845956
Epoch 7
Validation binary_cross_entropy = 0.554397
Epoch 8
Validation binary_cross_entropy = 0.319856
Epoch 9
Loss = 3.9140e-01, PNorm = 39.8698, GNorm = 1.9109, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.466338
Epoch 10
Validation binary_cross_entropy = 0.469535
Epoch 11
Validation binary_cross_entropy = 0.337211
Epoch 12
Validation binary_cross_entropy = 0.331111
Epoch 13
Validation binary_cross_entropy = 0.526929
Epoch 14
Loss = 2.9076e-01, PNorm = 40.0050, GNorm = 2.6545, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.596472
Epoch 15
Validation binary_cross_entropy = 0.356688
Epoch 16
Validation binary_cross_entropy = 0.318850
Epoch 17
Validation binary_cross_entropy = 0.447251
Epoch 18
Validation binary_cross_entropy = 0.468726
Epoch 19
Loss = 2.3345e-01, PNorm = 40.1339, GNorm = 1.7447, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.334991
Epoch 20
Validation binary_cross_entropy = 0.339283
Epoch 21
Validation binary_cross_entropy = 0.500116
Epoch 22
Validation binary_cross_entropy = 0.391262
Epoch 23
Validation binary_cross_entropy = 0.325674
Epoch 24
Loss = 3.3314e-01, PNorm = 40.2507, GNorm = 3.4725, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.333666
Epoch 25
Validation binary_cross_entropy = 0.452955
Epoch 26
Validation binary_cross_entropy = 0.496559
Epoch 27
Validation binary_cross_entropy = 0.329476
Epoch 28
Validation binary_cross_entropy = 0.298312
Epoch 29
Loss = 2.6743e-01, PNorm = 40.3511, GNorm = 2.5732, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.325213
Epoch 30
Validation binary_cross_entropy = 0.406960
Epoch 31
Validation binary_cross_entropy = 0.409872
Epoch 32
Validation binary_cross_entropy = 0.295363
Epoch 33
Validation binary_cross_entropy = 0.302620
Epoch 34
Loss = 2.8038e-01, PNorm = 40.4539, GNorm = 2.1921, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.335960
Epoch 35
Validation binary_cross_entropy = 0.417145
Epoch 36
Validation binary_cross_entropy = 0.393479
Epoch 37
Validation binary_cross_entropy = 0.374481
Epoch 38
Validation binary_cross_entropy = 0.380175
Epoch 39
Loss = 2.0645e-01, PNorm = 40.5467, GNorm = 1.6872, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.399853
Epoch 40
Validation binary_cross_entropy = 0.442281
Epoch 41
Validation binary_cross_entropy = 0.388681
Epoch 42
Validation binary_cross_entropy = 0.347919
Epoch 43
Validation binary_cross_entropy = 0.348394
Epoch 44
Loss = 1.3400e-01, PNorm = 40.6399, GNorm = 1.1143, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.351934
Epoch 45
Validation binary_cross_entropy = 0.372589
Epoch 46
Validation binary_cross_entropy = 0.429612
Epoch 47
Validation binary_cross_entropy = 0.409775
Epoch 48
Validation binary_cross_entropy = 0.345082
Epoch 49
Loss = 1.7591e-01, PNorm = 40.7234, GNorm = 1.8403, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.353180
Epoch 50
Validation binary_cross_entropy = 0.330030
Epoch 51
Validation binary_cross_entropy = 0.394460
Epoch 52
Validation binary_cross_entropy = 0.414803
Epoch 53
Validation binary_cross_entropy = 0.364458
Epoch 54
Loss = 1.1115e-01, PNorm = 40.8115, GNorm = 1.1649, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.357387
Epoch 55
Validation binary_cross_entropy = 0.352642
Epoch 56
Validation binary_cross_entropy = 0.344417
Epoch 57
Validation binary_cross_entropy = 0.413027
Epoch 58
Validation binary_cross_entropy = 0.547564
Epoch 59
Loss = 2.3726e-01, PNorm = 40.9023, GNorm = 2.4053, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.442991
Epoch 60
Validation binary_cross_entropy = 0.348710
Epoch 61
Validation binary_cross_entropy = 0.375936
Epoch 62
Validation binary_cross_entropy = 0.387443
Epoch 63
Validation binary_cross_entropy = 0.384481
Epoch 64
Loss = 9.5575e-02, PNorm = 40.9913, GNorm = 0.9508, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.404374
Epoch 65
Validation binary_cross_entropy = 0.439259
Epoch 66
Validation binary_cross_entropy = 0.444255
Epoch 67
Validation binary_cross_entropy = 0.420558
Epoch 68
Validation binary_cross_entropy = 0.405403
Epoch 69
Loss = 6.7496e-02, PNorm = 41.0647, GNorm = 0.8055, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.392670
Epoch 70
Validation binary_cross_entropy = 0.390066
Epoch 71
Validation binary_cross_entropy = 0.405855
Epoch 72
Validation binary_cross_entropy = 0.417303
Epoch 73
Validation binary_cross_entropy = 0.444412
Epoch 74
Loss = 1.0837e-01, PNorm = 41.1314, GNorm = 1.7585, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.449435
Epoch 75
Validation binary_cross_entropy = 0.427619
Epoch 76
Validation binary_cross_entropy = 0.433305
Epoch 77
Validation binary_cross_entropy = 0.409289
Epoch 78
Validation binary_cross_entropy = 0.380069
Epoch 79
Loss = 1.3114e-01, PNorm = 41.2021, GNorm = 1.4830, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.371454
Epoch 80
Validation binary_cross_entropy = 0.366938
Epoch 81
Validation binary_cross_entropy = 0.369138
Epoch 82
Validation binary_cross_entropy = 0.378844
Epoch 83
Validation binary_cross_entropy = 0.401900
Epoch 84
Loss = 1.1377e-01, PNorm = 41.2675, GNorm = 2.3165, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.426448
Epoch 85
Validation binary_cross_entropy = 0.439926
Epoch 86
Validation binary_cross_entropy = 0.446579
Epoch 87
Validation binary_cross_entropy = 0.449700
Epoch 88
Validation binary_cross_entropy = 0.453818
Epoch 89
Loss = 6.0327e-02, PNorm = 41.3310, GNorm = 1.3914, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.429134
Epoch 90
Validation binary_cross_entropy = 0.430656
Epoch 91
Validation binary_cross_entropy = 0.424711
Epoch 92
Validation binary_cross_entropy = 0.414456
Epoch 93
Validation binary_cross_entropy = 0.428559
Epoch 94
Loss = 8.8885e-02, PNorm = 41.3874, GNorm = 1.9815, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.447359
Epoch 95
Validation binary_cross_entropy = 0.411057
Epoch 96
Validation binary_cross_entropy = 0.433230
Epoch 97
Validation binary_cross_entropy = 0.493466
Epoch 98
Validation binary_cross_entropy = 0.495981
Epoch 99
Loss = 1.3534e-01, PNorm = 41.4670, GNorm = 2.0206, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.464220
Epoch 100
Validation binary_cross_entropy = 0.491892
Epoch 101
Validation binary_cross_entropy = 0.482737
Epoch 102
Validation binary_cross_entropy = 0.497299
Epoch 103
Validation binary_cross_entropy = 0.500197
Epoch 104
Loss = 8.4363e-02, PNorm = 41.5424, GNorm = 1.5731, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.499838
Epoch 105
Validation binary_cross_entropy = 0.495443
Epoch 106
Validation binary_cross_entropy = 0.507491
Epoch 107
Validation binary_cross_entropy = 0.521488
Epoch 108
Validation binary_cross_entropy = 0.496904
Epoch 109
Loss = 1.5689e-01, PNorm = 41.6191, GNorm = 1.8202, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.450138
Epoch 110
Validation binary_cross_entropy = 0.414142
Epoch 111
Validation binary_cross_entropy = 0.396676
Epoch 112
Validation binary_cross_entropy = 0.383271
Epoch 113
Validation binary_cross_entropy = 0.381611
Epoch 114
Loss = 7.0681e-02, PNorm = 41.6970, GNorm = 1.0912, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.388255
Epoch 115
Validation binary_cross_entropy = 0.391624
Epoch 116
Validation binary_cross_entropy = 0.404742
Epoch 117
Validation binary_cross_entropy = 0.426106
Epoch 118
Validation binary_cross_entropy = 0.459263
Epoch 119
Loss = 1.9293e-01, PNorm = 41.7708, GNorm = 0.9013, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.484784
Epoch 120
Validation binary_cross_entropy = 0.475100
Epoch 121
Validation binary_cross_entropy = 0.465484
Epoch 122
Validation binary_cross_entropy = 0.461016
Epoch 123
Validation binary_cross_entropy = 0.457366
Epoch 124
Loss = 4.5984e-02, PNorm = 41.8353, GNorm = 0.3240, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.459022
Epoch 125
Validation binary_cross_entropy = 0.444266
Epoch 126
Validation binary_cross_entropy = 0.440683
Epoch 127
Validation binary_cross_entropy = 0.449616
Epoch 128
Validation binary_cross_entropy = 0.479452
Epoch 129
Loss = 2.3892e-02, PNorm = 41.9002, GNorm = 0.2600, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.500137
Epoch 130
Validation binary_cross_entropy = 0.481787
Epoch 131
Validation binary_cross_entropy = 0.462638
Epoch 132
Validation binary_cross_entropy = 0.434653
Epoch 133
Validation binary_cross_entropy = 0.421802
Epoch 134
Loss = 7.1421e-02, PNorm = 41.9625, GNorm = 1.6598, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.418681
Epoch 135
Validation binary_cross_entropy = 0.407864
Epoch 136
Validation binary_cross_entropy = 0.396336
Epoch 137
Validation binary_cross_entropy = 0.391809
Epoch 138
Validation binary_cross_entropy = 0.390543
Epoch 139
Loss = 5.4714e-02, PNorm = 42.0126, GNorm = 0.7730, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.386391
Epoch 140
Validation binary_cross_entropy = 0.392476
Epoch 141
Validation binary_cross_entropy = 0.395903
Epoch 142
Validation binary_cross_entropy = 0.398612
Epoch 143
Validation binary_cross_entropy = 0.398664
Epoch 144
Loss = 3.1854e-02, PNorm = 42.0677, GNorm = 0.4896, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.400709
Epoch 145
Validation binary_cross_entropy = 0.406395
Epoch 146
Validation binary_cross_entropy = 0.396181
Epoch 147
Validation binary_cross_entropy = 0.381168
Epoch 148
Validation binary_cross_entropy = 0.368592
Epoch 149
Loss = 1.8004e-02, PNorm = 42.1148, GNorm = 0.4222, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.364845
Epoch 150
Validation binary_cross_entropy = 0.372486
Epoch 151
Validation binary_cross_entropy = 0.389133
Epoch 152
Validation binary_cross_entropy = 0.409295
Epoch 153
Validation binary_cross_entropy = 0.415399
Epoch 154
Loss = 3.5285e-02, PNorm = 42.1613, GNorm = 0.9635, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.422241
Epoch 155
Validation binary_cross_entropy = 0.440562
Epoch 156
Validation binary_cross_entropy = 0.459889
Epoch 157
Validation binary_cross_entropy = 0.479388
Epoch 158
Validation binary_cross_entropy = 0.492261
Epoch 159
Loss = 8.7433e-02, PNorm = 42.2074, GNorm = 0.2609, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.493805
Epoch 160
Validation binary_cross_entropy = 0.491116
Epoch 161
Validation binary_cross_entropy = 0.486722
Epoch 162
Validation binary_cross_entropy = 0.463519
Epoch 163
Validation binary_cross_entropy = 0.452627
Epoch 164
Loss = 3.8163e-02, PNorm = 42.2532, GNorm = 1.7412, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.458480
Epoch 165
Validation binary_cross_entropy = 0.474452
Epoch 166
Validation binary_cross_entropy = 0.458044
Epoch 167
Validation binary_cross_entropy = 0.417938
Epoch 168
Validation binary_cross_entropy = 0.409298
Epoch 169
Loss = 3.8718e-02, PNorm = 42.2998, GNorm = 1.2816, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.404987
Epoch 170
Validation binary_cross_entropy = 0.401150
Epoch 171
Validation binary_cross_entropy = 0.414823
Epoch 172
Validation binary_cross_entropy = 0.435746
Epoch 173
Validation binary_cross_entropy = 0.465013
Epoch 174
Loss = 4.3230e-02, PNorm = 42.3478, GNorm = 0.5046, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.510401
Epoch 175
Validation binary_cross_entropy = 0.489791
Epoch 176
Validation binary_cross_entropy = 0.465745
Epoch 177
Validation binary_cross_entropy = 0.468857
Epoch 178
Validation binary_cross_entropy = 0.483081
Epoch 179
Loss = 4.8886e-02, PNorm = 42.3864, GNorm = 0.8649, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.505385
Epoch 180
Validation binary_cross_entropy = 0.523934
Epoch 181
Validation binary_cross_entropy = 0.545515
Epoch 182
Validation binary_cross_entropy = 0.523741
Epoch 183
Validation binary_cross_entropy = 0.493178
Epoch 184
Loss = 5.0756e-02, PNorm = 42.4254, GNorm = 1.0263, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.481857
Epoch 185
Validation binary_cross_entropy = 0.481435
Epoch 186
Validation binary_cross_entropy = 0.481268
Epoch 187
Validation binary_cross_entropy = 0.454686
Epoch 188
Validation binary_cross_entropy = 0.462747
Epoch 189
Loss = 5.3302e-02, PNorm = 42.4632, GNorm = 0.9229, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.486658
Epoch 190
Validation binary_cross_entropy = 0.501468
Epoch 191
Validation binary_cross_entropy = 0.520679
Epoch 192
Validation binary_cross_entropy = 0.530591
Epoch 193
Validation binary_cross_entropy = 0.522014
Epoch 194
Loss = 8.2452e-02, PNorm = 42.5128, GNorm = 1.4497, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.508613
Epoch 195
Validation binary_cross_entropy = 0.497637
Epoch 196
Validation binary_cross_entropy = 0.487751
Epoch 197
Validation binary_cross_entropy = 0.479953
Epoch 198
Validation binary_cross_entropy = 0.476215
Epoch 199
Loss = 4.4045e-03, PNorm = 42.5638, GNorm = 0.0747, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.481198
Epoch 200
Validation binary_cross_entropy = 0.462509
Epoch 201
Validation binary_cross_entropy = 0.483149
Epoch 202
Validation binary_cross_entropy = 0.496617
Epoch 203
Validation binary_cross_entropy = 0.482493
Epoch 204
Loss = 3.6451e-02, PNorm = 42.6183, GNorm = 0.1804, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.469825
Epoch 205
Validation binary_cross_entropy = 0.464901
Epoch 206
Validation binary_cross_entropy = 0.466532
Epoch 207
Validation binary_cross_entropy = 0.489494
Epoch 208
Validation binary_cross_entropy = 0.515521
Epoch 209
Loss = 1.2681e-01, PNorm = 42.6717, GNorm = 3.4279, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.510980
Epoch 210
Validation binary_cross_entropy = 0.467301
Epoch 211
Validation binary_cross_entropy = 0.453988
Epoch 212
Validation binary_cross_entropy = 0.460320
Epoch 213
Validation binary_cross_entropy = 0.465170
Epoch 214
Loss = 4.9250e-02, PNorm = 42.7261, GNorm = 1.7510, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.463273
Epoch 215
Validation binary_cross_entropy = 0.493919
Epoch 216
Validation binary_cross_entropy = 0.513430
Epoch 217
Validation binary_cross_entropy = 0.493355
Epoch 218
Validation binary_cross_entropy = 0.468820
Epoch 219
Loss = 1.5557e-02, PNorm = 42.7720, GNorm = 0.2531, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.463571
Epoch 220
Validation binary_cross_entropy = 0.474280
Epoch 221
Validation binary_cross_entropy = 0.489792
Epoch 222
Validation binary_cross_entropy = 0.499608
Epoch 223
Validation binary_cross_entropy = 0.523315
Epoch 224
Loss = 1.0141e-02, PNorm = 42.8147, GNorm = 0.4386, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.580143
Epoch 225
Validation binary_cross_entropy = 0.639437
Epoch 226
Validation binary_cross_entropy = 0.670769
Epoch 227
Validation binary_cross_entropy = 0.652194
Epoch 228
Validation binary_cross_entropy = 0.637461
Epoch 229
Loss = 1.3802e-02, PNorm = 42.8666, GNorm = 0.6042, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.637557
Epoch 230
Validation binary_cross_entropy = 0.619571
Epoch 231
Validation binary_cross_entropy = 0.594233
Epoch 232
Validation binary_cross_entropy = 0.581381
Epoch 233
Validation binary_cross_entropy = 0.593481
Epoch 234
Loss = 3.3628e-02, PNorm = 42.9127, GNorm = 0.5346, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.605199
Epoch 235
Validation binary_cross_entropy = 0.605276
Epoch 236
Validation binary_cross_entropy = 0.586832
Epoch 237
Validation binary_cross_entropy = 0.539856
Epoch 238
Validation binary_cross_entropy = 0.520725
Epoch 239
Loss = 1.4960e-02, PNorm = 42.9495, GNorm = 0.4499, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.515643
Epoch 240
Validation binary_cross_entropy = 0.529103
Epoch 241
Validation binary_cross_entropy = 0.548704
Epoch 242
Validation binary_cross_entropy = 0.560168
Epoch 243
Validation binary_cross_entropy = 0.552352
Epoch 244
Loss = 8.1914e-03, PNorm = 42.9762, GNorm = 0.0832, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.536115
Epoch 245
Validation binary_cross_entropy = 0.523545
Epoch 246
Validation binary_cross_entropy = 0.508022
Epoch 247
Validation binary_cross_entropy = 0.503953
Epoch 248
Validation binary_cross_entropy = 0.514922
Epoch 249
Loss = 2.3861e-02, PNorm = 43.0020, GNorm = 0.8703, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.537578
Epoch 250
Validation binary_cross_entropy = 0.559303
Epoch 251
Validation binary_cross_entropy = 0.583636
Epoch 252
Validation binary_cross_entropy = 0.609450
Epoch 253
Validation binary_cross_entropy = 0.603685
Epoch 254
Loss = 2.2492e-02, PNorm = 43.0363, GNorm = 1.2266, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.585221
Epoch 255
Validation binary_cross_entropy = 0.524309
Epoch 256
Validation binary_cross_entropy = 0.475411
Epoch 257
Validation binary_cross_entropy = 0.473501
Epoch 258
Validation binary_cross_entropy = 0.469732
Epoch 259
Loss = 3.7456e-02, PNorm = 43.0735, GNorm = 1.5040, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.448019
Epoch 260
Validation binary_cross_entropy = 0.458678
Epoch 261
Validation binary_cross_entropy = 0.491807
Epoch 262
Validation binary_cross_entropy = 0.474586
Epoch 263
Validation binary_cross_entropy = 0.449052
Epoch 264
Loss = 1.0525e-02, PNorm = 43.1131, GNorm = 0.0734, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.449866
Epoch 265
Validation binary_cross_entropy = 0.470124
Epoch 266
Validation binary_cross_entropy = 0.489733
Epoch 267
Validation binary_cross_entropy = 0.503976
Epoch 268
Validation binary_cross_entropy = 0.520980
Epoch 269
Loss = 1.8990e-02, PNorm = 43.1517, GNorm = 0.6097, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.530427
Epoch 270
Validation binary_cross_entropy = 0.540233
Epoch 271
Validation binary_cross_entropy = 0.566407
Epoch 272
Validation binary_cross_entropy = 0.604469
Epoch 273
Validation binary_cross_entropy = 0.621864
Epoch 274
Loss = 3.4317e-02, PNorm = 43.1810, GNorm = 1.8283, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.600798
Epoch 275
Validation binary_cross_entropy = 0.566954
Epoch 276
Validation binary_cross_entropy = 0.548010
Epoch 277
Validation binary_cross_entropy = 0.539258
Epoch 278
Validation binary_cross_entropy = 0.539813
Epoch 279
Loss = 1.2064e-02, PNorm = 43.2078, GNorm = 0.4802, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.542953
Epoch 280
Validation binary_cross_entropy = 0.548645
Epoch 281
Validation binary_cross_entropy = 0.561905
Epoch 282
Validation binary_cross_entropy = 0.573499
Epoch 283
Validation binary_cross_entropy = 0.583764
Epoch 284
Loss = 1.7062e-02, PNorm = 43.2335, GNorm = 0.4230, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.573031
Epoch 285
Validation binary_cross_entropy = 0.557756
Epoch 286
Validation binary_cross_entropy = 0.543845
Epoch 287
Validation binary_cross_entropy = 0.540867
Epoch 288
Validation binary_cross_entropy = 0.542985
Epoch 289
Loss = 1.1679e-02, PNorm = 43.2551, GNorm = 0.8042, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.552543
Epoch 290
Validation binary_cross_entropy = 0.550338
Epoch 291
Validation binary_cross_entropy = 0.566227
Epoch 292
Validation binary_cross_entropy = 0.588100
Epoch 293
Validation binary_cross_entropy = 0.625040
Epoch 294
Loss = 7.7096e-03, PNorm = 43.2772, GNorm = 0.4327, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.652751
Epoch 295
Validation binary_cross_entropy = 0.652141
Epoch 296
Validation binary_cross_entropy = 0.621631
Epoch 297
Validation binary_cross_entropy = 0.608814
Epoch 298
Validation binary_cross_entropy = 0.590607
Epoch 299
Loss = 9.5735e-03, PNorm = 43.3033, GNorm = 1.1078, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.603751
Model 0 best validation binary_cross_entropy = 0.295363 on epoch 32
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.137510
Ensemble test binary_cross_entropy = 0.137510
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.582425
Epoch 1
Validation binary_cross_entropy = 0.362878
Epoch 2
Validation binary_cross_entropy = 0.469844
Epoch 3
Validation binary_cross_entropy = 0.396770
Epoch 4
Loss = 5.3886e-01, PNorm = 39.7583, GNorm = 2.6621, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.418369
Epoch 5
Validation binary_cross_entropy = 0.627042
Epoch 6
Validation binary_cross_entropy = 0.341955
Epoch 7
Validation binary_cross_entropy = 0.483679
Epoch 8
Validation binary_cross_entropy = 0.551298
Epoch 9
Loss = 3.7223e-01, PNorm = 39.8793, GNorm = 2.2172, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.311863
Epoch 10
Validation binary_cross_entropy = 0.401715
Epoch 11
Validation binary_cross_entropy = 0.454611
Epoch 12
Validation binary_cross_entropy = 0.296207
Epoch 13
Validation binary_cross_entropy = 0.416621
Epoch 14
Loss = 4.0914e-01, PNorm = 40.0261, GNorm = 3.4410, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.388046
Epoch 15
Validation binary_cross_entropy = 0.294215
Epoch 16
Validation binary_cross_entropy = 0.349798
Epoch 17
Validation binary_cross_entropy = 0.411438
Epoch 18
Validation binary_cross_entropy = 0.321039
Epoch 19
Loss = 3.1007e-01, PNorm = 40.1650, GNorm = 2.7038, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.346672
Epoch 20
Validation binary_cross_entropy = 0.419402
Epoch 21
Validation binary_cross_entropy = 0.382017
Epoch 22
Validation binary_cross_entropy = 0.348122
Epoch 23
Validation binary_cross_entropy = 0.396661
Epoch 24
Loss = 2.5821e-01, PNorm = 40.2847, GNorm = 3.0693, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.399719
Epoch 25
Validation binary_cross_entropy = 0.336815
Epoch 26
Validation binary_cross_entropy = 0.513705
Epoch 27
Validation binary_cross_entropy = 0.592885
Epoch 28
Validation binary_cross_entropy = 0.436345
Epoch 29
Loss = 1.9361e-01, PNorm = 40.4011, GNorm = 1.8362, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.362625
Epoch 30
Validation binary_cross_entropy = 0.353397
Epoch 31
Validation binary_cross_entropy = 0.386832
Epoch 32
Validation binary_cross_entropy = 0.401428
Epoch 33
Validation binary_cross_entropy = 0.411091
Epoch 34
Loss = 1.5434e-01, PNorm = 40.5041, GNorm = 3.5393, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.451113
Epoch 35
Validation binary_cross_entropy = 0.523559
Epoch 36
Validation binary_cross_entropy = 0.444143
Epoch 37
Validation binary_cross_entropy = 0.420769
Epoch 38
Validation binary_cross_entropy = 0.460052
Epoch 39
Loss = 1.9195e-01, PNorm = 40.5977, GNorm = 1.1998, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.432677
Epoch 40
Validation binary_cross_entropy = 0.423802
Epoch 41
Validation binary_cross_entropy = 0.442639
Epoch 42
Validation binary_cross_entropy = 0.415834
Epoch 43
Validation binary_cross_entropy = 0.417511
Epoch 44
Loss = 1.5961e-01, PNorm = 40.6873, GNorm = 1.7222, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.406328
Epoch 45
Validation binary_cross_entropy = 0.411788
Epoch 46
Validation binary_cross_entropy = 0.370357
Epoch 47
Validation binary_cross_entropy = 0.349268
Epoch 48
Validation binary_cross_entropy = 0.367108
Epoch 49
Loss = 1.4915e-01, PNorm = 40.7617, GNorm = 1.9058, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.435123
Epoch 50
Validation binary_cross_entropy = 0.365767
Epoch 51
Validation binary_cross_entropy = 0.371306
Epoch 52
Validation binary_cross_entropy = 0.361197
Epoch 53
Validation binary_cross_entropy = 0.374469
Epoch 54
Loss = 7.4197e-02, PNorm = 40.8443, GNorm = 1.1800, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.369541
Epoch 55
Validation binary_cross_entropy = 0.363779
Epoch 56
Validation binary_cross_entropy = 0.358223
Epoch 57
Validation binary_cross_entropy = 0.358902
Epoch 58
Validation binary_cross_entropy = 0.358335
Epoch 59
Loss = 5.5009e-02, PNorm = 40.9257, GNorm = 0.8461, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.387880
Epoch 60
Validation binary_cross_entropy = 0.387795
Epoch 61
Validation binary_cross_entropy = 0.401266
Epoch 62
Validation binary_cross_entropy = 0.371943
Epoch 63
Validation binary_cross_entropy = 0.392934
Epoch 64
Loss = 1.4747e-01, PNorm = 40.9983, GNorm = 1.3472, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.391344
Epoch 65
Validation binary_cross_entropy = 0.447104
Epoch 66
Validation binary_cross_entropy = 0.442068
Epoch 67
Validation binary_cross_entropy = 0.439214
Epoch 68
Validation binary_cross_entropy = 0.432782
Epoch 69
Loss = 1.2317e-01, PNorm = 41.0734, GNorm = 1.3221, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.408361
Epoch 70
Validation binary_cross_entropy = 0.413209
Epoch 71
Validation binary_cross_entropy = 0.422168
Epoch 72
Validation binary_cross_entropy = 0.424396
Epoch 73
Validation binary_cross_entropy = 0.435290
Epoch 74
Loss = 1.1180e-01, PNorm = 41.1396, GNorm = 1.0189, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.455499
Epoch 75
Validation binary_cross_entropy = 0.488238
Epoch 76
Validation binary_cross_entropy = 0.469134
Epoch 77
Validation binary_cross_entropy = 0.464231
Epoch 78
Validation binary_cross_entropy = 0.460254
Epoch 79
Loss = 5.8433e-02, PNorm = 41.2058, GNorm = 0.3995, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.507568
Epoch 80
Validation binary_cross_entropy = 0.530804
Epoch 81
Validation binary_cross_entropy = 0.492796
Epoch 82
Validation binary_cross_entropy = 0.484765
Epoch 83
Validation binary_cross_entropy = 0.423022
Epoch 84
Loss = 9.7950e-02, PNorm = 41.2750, GNorm = 3.0699, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.424313
Epoch 85
Validation binary_cross_entropy = 0.457869
Epoch 86
Validation binary_cross_entropy = 0.418442
Epoch 87
Validation binary_cross_entropy = 0.484984
Epoch 88
Validation binary_cross_entropy = 0.495665
Epoch 89
Loss = 1.5081e-01, PNorm = 41.3653, GNorm = 1.3276, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.487776
Epoch 90
Validation binary_cross_entropy = 0.506760
Epoch 91
Validation binary_cross_entropy = 0.482122
Epoch 92
Validation binary_cross_entropy = 0.454224
Epoch 93
Validation binary_cross_entropy = 0.478060
Epoch 94
Loss = 1.3417e-01, PNorm = 41.4449, GNorm = 2.4989, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.494028
Epoch 95
Validation binary_cross_entropy = 0.449549
Epoch 96
Validation binary_cross_entropy = 0.423296
Epoch 97
Validation binary_cross_entropy = 0.436851
Epoch 98
Validation binary_cross_entropy = 0.423090
Epoch 99
Loss = 9.2112e-02, PNorm = 41.5166, GNorm = 1.0665, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.401549
Epoch 100
Validation binary_cross_entropy = 0.423142
Epoch 101
Validation binary_cross_entropy = 0.455995
Epoch 102
Validation binary_cross_entropy = 0.449509
Epoch 103
Validation binary_cross_entropy = 0.432468
Epoch 104
Loss = 1.7643e-01, PNorm = 41.5880, GNorm = 3.2793, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.419155
Epoch 105
Validation binary_cross_entropy = 0.402072
Epoch 106
Validation binary_cross_entropy = 0.426022
Epoch 107
Validation binary_cross_entropy = 0.433502
Epoch 108
Validation binary_cross_entropy = 0.408804
Epoch 109
Loss = 6.9624e-02, PNorm = 41.6473, GNorm = 0.7865, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.403712
Epoch 110
Validation binary_cross_entropy = 0.392872
Epoch 111
Validation binary_cross_entropy = 0.405297
Epoch 112
Validation binary_cross_entropy = 0.434431
Epoch 113
Validation binary_cross_entropy = 0.451388
Epoch 114
Loss = 8.1952e-02, PNorm = 41.7098, GNorm = 0.6517, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.428986
Epoch 115
Validation binary_cross_entropy = 0.408344
Epoch 116
Validation binary_cross_entropy = 0.419907
Epoch 117
Validation binary_cross_entropy = 0.442373
Epoch 118
Validation binary_cross_entropy = 0.463220
Epoch 119
Loss = 1.1747e-01, PNorm = 41.7613, GNorm = 1.3879, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.446671
Epoch 120
Validation binary_cross_entropy = 0.422080
Epoch 121
Validation binary_cross_entropy = 0.427198
Epoch 122
Validation binary_cross_entropy = 0.452394
Epoch 123
Validation binary_cross_entropy = 0.448411
Epoch 124
Loss = 4.6008e-02, PNorm = 41.8162, GNorm = 1.5207, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.417974
Epoch 125
Validation binary_cross_entropy = 0.421398
Epoch 126
Validation binary_cross_entropy = 0.436108
Epoch 127
Validation binary_cross_entropy = 0.431606
Epoch 128
Validation binary_cross_entropy = 0.434554
Epoch 129
Loss = 5.0340e-02, PNorm = 41.8617, GNorm = 1.5339, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.469326
Epoch 130
Validation binary_cross_entropy = 0.550939
Epoch 131
Validation binary_cross_entropy = 0.513304
Epoch 132
Validation binary_cross_entropy = 0.454988
Epoch 133
Validation binary_cross_entropy = 0.462119
Epoch 134
Loss = 6.8983e-02, PNorm = 41.9032, GNorm = 1.8927, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.475546
Epoch 135
Validation binary_cross_entropy = 0.468781
Epoch 136
Validation binary_cross_entropy = 0.473631
Epoch 137
Validation binary_cross_entropy = 0.483727
Epoch 138
Validation binary_cross_entropy = 0.478938
Epoch 139
Loss = 4.8039e-02, PNorm = 41.9519, GNorm = 0.8880, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.464594
Epoch 140
Validation binary_cross_entropy = 0.463887
Epoch 141
Validation binary_cross_entropy = 0.490656
Epoch 142
Validation binary_cross_entropy = 0.494651
Epoch 143
Validation binary_cross_entropy = 0.432551
Epoch 144
Loss = 5.0889e-02, PNorm = 41.9978, GNorm = 1.8718, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.443774
Epoch 145
Validation binary_cross_entropy = 0.457403
Epoch 146
Validation binary_cross_entropy = 0.452032
Epoch 147
Validation binary_cross_entropy = 0.442976
Epoch 148
Validation binary_cross_entropy = 0.448050
Epoch 149
Loss = 8.5252e-02, PNorm = 42.0476, GNorm = 1.2062, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.441917
Epoch 150
Validation binary_cross_entropy = 0.441273
Epoch 151
Validation binary_cross_entropy = 0.464589
Epoch 152
Validation binary_cross_entropy = 0.465564
Epoch 153
Validation binary_cross_entropy = 0.467065
Epoch 154
Loss = 3.0778e-02, PNorm = 42.0911, GNorm = 0.9015, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.459966
Epoch 155
Validation binary_cross_entropy = 0.453160
Epoch 156
Validation binary_cross_entropy = 0.455918
Epoch 157
Validation binary_cross_entropy = 0.477292
Epoch 158
Validation binary_cross_entropy = 0.498259
Epoch 159
Loss = 1.8349e-02, PNorm = 42.1344, GNorm = 0.5678, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.519144
Epoch 160
Validation binary_cross_entropy = 0.532140
Epoch 161
Validation binary_cross_entropy = 0.544478
Epoch 162
Validation binary_cross_entropy = 0.553408
Epoch 163
Validation binary_cross_entropy = 0.557271
Epoch 164
Loss = 8.0933e-02, PNorm = 42.1769, GNorm = 0.7339, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.559085
Epoch 165
Validation binary_cross_entropy = 0.570077
Epoch 166
Validation binary_cross_entropy = 0.599610
Epoch 167
Validation binary_cross_entropy = 0.603350
Epoch 168
Validation binary_cross_entropy = 0.591484
Epoch 169
Loss = 6.7403e-02, PNorm = 42.2134, GNorm = 1.9241, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.584591
Epoch 170
Validation binary_cross_entropy = 0.574630
Epoch 171
Validation binary_cross_entropy = 0.579655
Epoch 172
Validation binary_cross_entropy = 0.570673
Epoch 173
Validation binary_cross_entropy = 0.566780
Epoch 174
Loss = 1.3773e-02, PNorm = 42.2531, GNorm = 0.2511, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.561249
Epoch 175
Validation binary_cross_entropy = 0.565249
Epoch 176
Validation binary_cross_entropy = 0.559412
Epoch 177
Validation binary_cross_entropy = 0.543677
Epoch 178
Validation binary_cross_entropy = 0.541327
Epoch 179
Loss = 1.8373e-02, PNorm = 42.2862, GNorm = 0.8641, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.544989
Epoch 180
Validation binary_cross_entropy = 0.546653
Epoch 181
Validation binary_cross_entropy = 0.578068
Epoch 182
Validation binary_cross_entropy = 0.618217
Epoch 183
Validation binary_cross_entropy = 0.596395
Epoch 184
Loss = 3.3649e-02, PNorm = 42.3201, GNorm = 0.5825, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.583260
Epoch 185
Validation binary_cross_entropy = 0.580886
Epoch 186
Validation binary_cross_entropy = 0.591890
Epoch 187
Validation binary_cross_entropy = 0.601507
Epoch 188
Validation binary_cross_entropy = 0.616641
Epoch 189
Loss = 7.7509e-02, PNorm = 42.3516, GNorm = 0.9857, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.635729
Epoch 190
Validation binary_cross_entropy = 0.635627
Epoch 191
Validation binary_cross_entropy = 0.575034
Epoch 192
Validation binary_cross_entropy = 0.559773
Epoch 193
Validation binary_cross_entropy = 0.578626
Epoch 194
Loss = 2.1087e-01, PNorm = 42.3866, GNorm = 2.5715, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.563814
Epoch 195
Validation binary_cross_entropy = 0.551791
Epoch 196
Validation binary_cross_entropy = 0.564124
Epoch 197
Validation binary_cross_entropy = 0.552958
Epoch 198
Validation binary_cross_entropy = 0.554539
Epoch 199
Loss = 5.3849e-02, PNorm = 42.4316, GNorm = 1.5222, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.563074
Epoch 200
Validation binary_cross_entropy = 0.557666
Epoch 201
Validation binary_cross_entropy = 0.578067
Epoch 202
Validation binary_cross_entropy = 0.572804
Epoch 203
Validation binary_cross_entropy = 0.569469
Epoch 204
Loss = 1.2451e-01, PNorm = 42.4892, GNorm = 1.1258, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.549266
Epoch 205
Validation binary_cross_entropy = 0.524663
Epoch 206
Validation binary_cross_entropy = 0.506255
Epoch 207
Validation binary_cross_entropy = 0.508304
Epoch 208
Validation binary_cross_entropy = 0.477446
Epoch 209
Loss = 1.3913e-02, PNorm = 42.5392, GNorm = 0.2672, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.489449
Epoch 210
Validation binary_cross_entropy = 0.512154
Epoch 211
Validation binary_cross_entropy = 0.534081
Epoch 212
Validation binary_cross_entropy = 0.543970
Epoch 213
Validation binary_cross_entropy = 0.544575
Epoch 214
Loss = 1.9417e-02, PNorm = 42.5924, GNorm = 0.6197, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.542655
Epoch 215
Validation binary_cross_entropy = 0.533263
Epoch 216
Validation binary_cross_entropy = 0.536762
Epoch 217
Validation binary_cross_entropy = 0.551656
Epoch 218
Validation binary_cross_entropy = 0.544496
Epoch 219
Loss = 1.0411e-01, PNorm = 42.6372, GNorm = 1.3112, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.524338
Epoch 220
Validation binary_cross_entropy = 0.544737
Epoch 221
Validation binary_cross_entropy = 0.566983
Epoch 222
Validation binary_cross_entropy = 0.587413
Epoch 223
Validation binary_cross_entropy = 0.594332
Epoch 224
Loss = 1.0823e-01, PNorm = 42.6749, GNorm = 1.8420, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.558706
Epoch 225
Validation binary_cross_entropy = 0.538310
Epoch 226
Validation binary_cross_entropy = 0.534251
Epoch 227
Validation binary_cross_entropy = 0.529690
Epoch 228
Validation binary_cross_entropy = 0.537358
Epoch 229
Loss = 4.2169e-02, PNorm = 42.7144, GNorm = 1.0465, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.545517
Epoch 230
Validation binary_cross_entropy = 0.543781
Epoch 231
Validation binary_cross_entropy = 0.513599
Epoch 232
Validation binary_cross_entropy = 0.483213
Epoch 233
Validation binary_cross_entropy = 0.463466
Epoch 234
Loss = 5.4570e-02, PNorm = 42.7538, GNorm = 1.2383, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.462368
Epoch 235
Validation binary_cross_entropy = 0.468227
Epoch 236
Validation binary_cross_entropy = 0.479089
Epoch 237
Validation binary_cross_entropy = 0.490907
Epoch 238
Validation binary_cross_entropy = 0.506691
Epoch 239
Loss = 5.6072e-02, PNorm = 42.7976, GNorm = 0.5573, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.547745
Epoch 240
Validation binary_cross_entropy = 0.583405
Epoch 241
Validation binary_cross_entropy = 0.607396
Epoch 242
Validation binary_cross_entropy = 0.578667
Epoch 243
Validation binary_cross_entropy = 0.545561
Epoch 244
Loss = 1.0018e-01, PNorm = 42.8345, GNorm = 1.7306, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.525121
Epoch 245
Validation binary_cross_entropy = 0.523323
Epoch 246
Validation binary_cross_entropy = 0.548853
Epoch 247
Validation binary_cross_entropy = 0.598172
Epoch 248
Validation binary_cross_entropy = 0.614653
Epoch 249
Loss = 6.9071e-02, PNorm = 42.8730, GNorm = 2.1768, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.557597
Epoch 250
Validation binary_cross_entropy = 0.512929
Epoch 251
Validation binary_cross_entropy = 0.507273
Epoch 252
Validation binary_cross_entropy = 0.509055
Epoch 253
Validation binary_cross_entropy = 0.505871
Epoch 254
Loss = 2.7698e-02, PNorm = 42.9163, GNorm = 1.0769, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.507233
Epoch 255
Validation binary_cross_entropy = 0.529699
Epoch 256
Validation binary_cross_entropy = 0.577384
Epoch 257
Validation binary_cross_entropy = 0.600701
Epoch 258
Validation binary_cross_entropy = 0.573538
Epoch 259
Loss = 7.7138e-02, PNorm = 42.9562, GNorm = 1.4347, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.510865
Epoch 260
Validation binary_cross_entropy = 0.501985
Epoch 261
Validation binary_cross_entropy = 0.505535
Epoch 262
Validation binary_cross_entropy = 0.510961
Epoch 263
Validation binary_cross_entropy = 0.519356
Epoch 264
Loss = 8.3190e-02, PNorm = 42.9946, GNorm = 2.1371, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.526849
Epoch 265
Validation binary_cross_entropy = 0.543151
Epoch 266
Validation binary_cross_entropy = 0.549883
Epoch 267
Validation binary_cross_entropy = 0.554582
Epoch 268
Validation binary_cross_entropy = 0.541082
Epoch 269
Loss = 2.9332e-02, PNorm = 43.0242, GNorm = 1.3211, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.533372
Epoch 270
Validation binary_cross_entropy = 0.523398
Epoch 271
Validation binary_cross_entropy = 0.503340
Epoch 272
Validation binary_cross_entropy = 0.498754
Epoch 273
Validation binary_cross_entropy = 0.515726
Epoch 274
Loss = 1.9012e-02, PNorm = 43.0580, GNorm = 0.8048, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.538056
Epoch 275
Validation binary_cross_entropy = 0.538217
Epoch 276
Validation binary_cross_entropy = 0.533998
Epoch 277
Validation binary_cross_entropy = 0.541749
Epoch 278
Validation binary_cross_entropy = 0.537251
Epoch 279
Loss = 2.1491e-02, PNorm = 43.0870, GNorm = 0.8092, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.525248
Epoch 280
Validation binary_cross_entropy = 0.510909
Epoch 281
Validation binary_cross_entropy = 0.500653
Epoch 282
Validation binary_cross_entropy = 0.494840
Epoch 283
Validation binary_cross_entropy = 0.489840
Epoch 284
Loss = 2.6964e-02, PNorm = 43.1132, GNorm = 0.8175, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.487708
Epoch 285
Validation binary_cross_entropy = 0.491805
Epoch 286
Validation binary_cross_entropy = 0.500239
Epoch 287
Validation binary_cross_entropy = 0.522838
Epoch 288
Validation binary_cross_entropy = 0.538440
Epoch 289
Loss = 2.9073e-02, PNorm = 43.1417, GNorm = 1.7512, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.538911
Epoch 290
Validation binary_cross_entropy = 0.537483
Epoch 291
Validation binary_cross_entropy = 0.538564
Epoch 292
Validation binary_cross_entropy = 0.546079
Epoch 293
Validation binary_cross_entropy = 0.556489
Epoch 294
Loss = 4.4859e-02, PNorm = 43.1640, GNorm = 0.4158, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.555649
Epoch 295
Validation binary_cross_entropy = 0.559962
Epoch 296
Validation binary_cross_entropy = 0.551426
Epoch 297
Validation binary_cross_entropy = 0.555158
Epoch 298
Validation binary_cross_entropy = 0.556887
Epoch 299
Loss = 6.3125e-03, PNorm = 43.1878, GNorm = 0.2669, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.562104
Model 0 best validation binary_cross_entropy = 0.294215 on epoch 15
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.140265
Ensemble test binary_cross_entropy = 0.140265
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.566115
Epoch 1
Validation binary_cross_entropy = 0.404086
Epoch 2
Validation binary_cross_entropy = 0.448638
Epoch 3
Validation binary_cross_entropy = 0.444586
Epoch 4
Loss = 5.6180e-01, PNorm = 39.7602, GNorm = 3.8939, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.355599
Epoch 5
Validation binary_cross_entropy = 0.532441
Epoch 6
Validation binary_cross_entropy = 0.441895
Epoch 7
Validation binary_cross_entropy = 0.355108
Epoch 8
Validation binary_cross_entropy = 0.500272
Epoch 9
Loss = 3.3475e-01, PNorm = 39.8818, GNorm = 1.8499, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.464022
Epoch 10
Validation binary_cross_entropy = 0.307944
Epoch 11
Validation binary_cross_entropy = 0.420070
Epoch 12
Validation binary_cross_entropy = 0.502979
Epoch 13
Validation binary_cross_entropy = 0.304184
Epoch 14
Loss = 4.9010e-01, PNorm = 40.0347, GNorm = 1.9609, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.348274
Epoch 15
Validation binary_cross_entropy = 0.446243
Epoch 16
Validation binary_cross_entropy = 0.408801
Epoch 17
Validation binary_cross_entropy = 0.332960
Epoch 18
Validation binary_cross_entropy = 0.392048
Epoch 19
Loss = 3.2996e-01, PNorm = 40.1744, GNorm = 1.7797, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.320291
Epoch 20
Validation binary_cross_entropy = 0.297849
Epoch 21
Validation binary_cross_entropy = 0.414846
Epoch 22
Validation binary_cross_entropy = 0.324750
Epoch 23
Validation binary_cross_entropy = 0.297893
Epoch 24
Loss = 2.5828e-01, PNorm = 40.2948, GNorm = 4.6100, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.414489
Epoch 25
Validation binary_cross_entropy = 0.479966
Epoch 26
Validation binary_cross_entropy = 0.349193
Epoch 27
Validation binary_cross_entropy = 0.369891
Epoch 28
Validation binary_cross_entropy = 0.413548
Epoch 29
Loss = 1.7657e-01, PNorm = 40.4077, GNorm = 1.5695, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.516780
Epoch 30
Validation binary_cross_entropy = 0.354676
Epoch 31
Validation binary_cross_entropy = 0.328689
Epoch 32
Validation binary_cross_entropy = 0.379181
Epoch 33
Validation binary_cross_entropy = 0.356408
Epoch 34
Loss = 1.9789e-01, PNorm = 40.5009, GNorm = 1.7806, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.338223
Epoch 35
Validation binary_cross_entropy = 0.359583
Epoch 36
Validation binary_cross_entropy = 0.372027
Epoch 37
Validation binary_cross_entropy = 0.411227
Epoch 38
Validation binary_cross_entropy = 0.414930
Epoch 39
Loss = 1.4067e-01, PNorm = 40.5946, GNorm = 1.3978, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.417428
Epoch 40
Validation binary_cross_entropy = 0.416979
Epoch 41
Validation binary_cross_entropy = 0.388198
Epoch 42
Validation binary_cross_entropy = 0.348821
Epoch 43
Validation binary_cross_entropy = 0.344921
Epoch 44
Loss = 9.1273e-02, PNorm = 40.6804, GNorm = 1.8527, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.395994
Epoch 45
Validation binary_cross_entropy = 0.382775
Epoch 46
Validation binary_cross_entropy = 0.329581
Epoch 47
Validation binary_cross_entropy = 0.323510
Epoch 48
Validation binary_cross_entropy = 0.333120
Epoch 49
Loss = 1.3175e-01, PNorm = 40.7633, GNorm = 2.1759, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.358264
Epoch 50
Validation binary_cross_entropy = 0.414914
Epoch 51
Validation binary_cross_entropy = 0.397955
Epoch 52
Validation binary_cross_entropy = 0.386699
Epoch 53
Validation binary_cross_entropy = 0.402039
Epoch 54
Loss = 1.1547e-01, PNorm = 40.8464, GNorm = 1.3776, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.408997
Epoch 55
Validation binary_cross_entropy = 0.387925
Epoch 56
Validation binary_cross_entropy = 0.374628
Epoch 57
Validation binary_cross_entropy = 0.390446
Epoch 58
Validation binary_cross_entropy = 0.372282
Epoch 59
Loss = 8.5807e-02, PNorm = 40.9236, GNorm = 0.9095, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.401999
Epoch 60
Validation binary_cross_entropy = 0.411514
Epoch 61
Validation binary_cross_entropy = 0.397659
Epoch 62
Validation binary_cross_entropy = 0.405163
Epoch 63
Validation binary_cross_entropy = 0.410083
Epoch 64
Loss = 2.2077e-01, PNorm = 40.9948, GNorm = 2.6972, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.402089
Epoch 65
Validation binary_cross_entropy = 0.433633
Epoch 66
Validation binary_cross_entropy = 0.492580
Epoch 67
Validation binary_cross_entropy = 0.429572
Epoch 68
Validation binary_cross_entropy = 0.401577
Epoch 69
Loss = 1.1298e-01, PNorm = 41.0614, GNorm = 2.4053, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.391255
Epoch 70
Validation binary_cross_entropy = 0.392397
Epoch 71
Validation binary_cross_entropy = 0.403618
Epoch 72
Validation binary_cross_entropy = 0.409407
Epoch 73
Validation binary_cross_entropy = 0.419322
Epoch 74
Loss = 7.1432e-02, PNorm = 41.1288, GNorm = 1.1127, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.441336
Epoch 75
Validation binary_cross_entropy = 0.425788
Epoch 76
Validation binary_cross_entropy = 0.425209
Epoch 77
Validation binary_cross_entropy = 0.404941
Epoch 78
Validation binary_cross_entropy = 0.419589
Epoch 79
Loss = 5.7529e-02, PNorm = 41.2021, GNorm = 2.4403, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.424868
Epoch 80
Validation binary_cross_entropy = 0.429395
Epoch 81
Validation binary_cross_entropy = 0.407259
Epoch 82
Validation binary_cross_entropy = 0.399524
Epoch 83
Validation binary_cross_entropy = 0.377598
Epoch 84
Loss = 9.7633e-02, PNorm = 41.2596, GNorm = 1.2463, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.415532
Epoch 85
Validation binary_cross_entropy = 0.414645
Epoch 86
Validation binary_cross_entropy = 0.401359
Epoch 87
Validation binary_cross_entropy = 0.394845
Epoch 88
Validation binary_cross_entropy = 0.415370
Epoch 89
Loss = 1.0039e-01, PNorm = 41.3285, GNorm = 1.7904, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.421217
Epoch 90
Validation binary_cross_entropy = 0.409345
Epoch 91
Validation binary_cross_entropy = 0.430559
Epoch 92
Validation binary_cross_entropy = 0.445985
Epoch 93
Validation binary_cross_entropy = 0.452176
Epoch 94
Loss = 3.8492e-02, PNorm = 41.3989, GNorm = 0.8921, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.465548
Epoch 95
Validation binary_cross_entropy = 0.434524
Epoch 96
Validation binary_cross_entropy = 0.441235
Epoch 97
Validation binary_cross_entropy = 0.479038
Epoch 98
Validation binary_cross_entropy = 0.475700
Epoch 99
Loss = 1.0245e-01, PNorm = 41.4677, GNorm = 1.4517, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.482411
Epoch 100
Validation binary_cross_entropy = 0.459391
Epoch 101
Validation binary_cross_entropy = 0.411042
Epoch 102
Validation binary_cross_entropy = 0.407641
Epoch 103
Validation binary_cross_entropy = 0.404597
Epoch 104
Loss = 3.5773e-02, PNorm = 41.5274, GNorm = 0.6935, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.422925
Epoch 105
Validation binary_cross_entropy = 0.449405
Epoch 106
Validation binary_cross_entropy = 0.463008
Epoch 107
Validation binary_cross_entropy = 0.466939
Epoch 108
Validation binary_cross_entropy = 0.449201
Epoch 109
Loss = 8.0513e-02, PNorm = 41.5877, GNorm = 1.7889, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.440026
Epoch 110
Validation binary_cross_entropy = 0.438278
Epoch 111
Validation binary_cross_entropy = 0.441052
Epoch 112
Validation binary_cross_entropy = 0.428578
Epoch 113
Validation binary_cross_entropy = 0.415464
Epoch 114
Loss = 3.1580e-02, PNorm = 41.6484, GNorm = 1.0123, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.430646
Epoch 115
Validation binary_cross_entropy = 0.452344
Epoch 116
Validation binary_cross_entropy = 0.434999
Epoch 117
Validation binary_cross_entropy = 0.417044
Epoch 118
Validation binary_cross_entropy = 0.404211
Epoch 119
Loss = 4.2396e-02, PNorm = 41.7076, GNorm = 0.1642, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.406240
Epoch 120
Validation binary_cross_entropy = 0.401781
Epoch 121
Validation binary_cross_entropy = 0.397449
Epoch 122
Validation binary_cross_entropy = 0.392960
Epoch 123
Validation binary_cross_entropy = 0.390722
Epoch 124
Loss = 1.1112e-01, PNorm = 41.7593, GNorm = 2.6352, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.402464
Epoch 125
Validation binary_cross_entropy = 0.426004
Epoch 126
Validation binary_cross_entropy = 0.395042
Epoch 127
Validation binary_cross_entropy = 0.386704
Epoch 128
Validation binary_cross_entropy = 0.398261
Epoch 129
Loss = 1.0146e-01, PNorm = 41.8026, GNorm = 1.1030, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.402752
Epoch 130
Validation binary_cross_entropy = 0.402043
Epoch 131
Validation binary_cross_entropy = 0.410217
Epoch 132
Validation binary_cross_entropy = 0.425047
Epoch 133
Validation binary_cross_entropy = 0.428436
Epoch 134
Loss = 3.9372e-02, PNorm = 41.8482, GNorm = 0.6696, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.442781
Epoch 135
Validation binary_cross_entropy = 0.466532
Epoch 136
Validation binary_cross_entropy = 0.479292
Epoch 137
Validation binary_cross_entropy = 0.490743
Epoch 138
Validation binary_cross_entropy = 0.496525
Epoch 139
Loss = 1.2720e-01, PNorm = 41.8965, GNorm = 2.0472, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.535510
Epoch 140
Validation binary_cross_entropy = 0.531121
Epoch 141
Validation binary_cross_entropy = 0.484313
Epoch 142
Validation binary_cross_entropy = 0.469304
Epoch 143
Validation binary_cross_entropy = 0.465880
Epoch 144
Loss = 6.4384e-02, PNorm = 41.9510, GNorm = 1.1219, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.444343
Epoch 145
Validation binary_cross_entropy = 0.437834
Epoch 146
Validation binary_cross_entropy = 0.454899
Epoch 147
Validation binary_cross_entropy = 0.487973
Epoch 148
Validation binary_cross_entropy = 0.510641
Epoch 149
Loss = 1.2490e-01, PNorm = 42.0125, GNorm = 1.8092, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.476037
Epoch 150
Validation binary_cross_entropy = 0.443550
Epoch 151
Validation binary_cross_entropy = 0.414120
Epoch 152
Validation binary_cross_entropy = 0.411239
Epoch 153
Validation binary_cross_entropy = 0.499209
Epoch 154
Loss = 1.5709e-01, PNorm = 42.0732, GNorm = 1.9685, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.544865
Epoch 155
Validation binary_cross_entropy = 0.487793
Epoch 156
Validation binary_cross_entropy = 0.440772
Epoch 157
Validation binary_cross_entropy = 0.430192
Epoch 158
Validation binary_cross_entropy = 0.445616
Epoch 159
Loss = 7.9478e-02, PNorm = 42.1417, GNorm = 1.0520, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.401506
Epoch 160
Validation binary_cross_entropy = 0.380303
Epoch 161
Validation binary_cross_entropy = 0.430044
Epoch 162
Validation binary_cross_entropy = 0.501081
Epoch 163
Validation binary_cross_entropy = 0.461241
Epoch 164
Loss = 1.0095e-01, PNorm = 42.2046, GNorm = 2.2215, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.377445
Epoch 165
Validation binary_cross_entropy = 0.386843
Epoch 166
Validation binary_cross_entropy = 0.387181
Epoch 167
Validation binary_cross_entropy = 0.395122
Epoch 168
Validation binary_cross_entropy = 0.429159
Epoch 169
Loss = 4.9794e-02, PNorm = 42.2832, GNorm = 0.9391, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.472035
Epoch 170
Validation binary_cross_entropy = 0.490933
Epoch 171
Validation binary_cross_entropy = 0.480305
Epoch 172
Validation binary_cross_entropy = 0.447741
Epoch 173
Validation binary_cross_entropy = 0.434710
Epoch 174
Loss = 6.7763e-02, PNorm = 42.3481, GNorm = 0.9676, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.430209
Epoch 175
Validation binary_cross_entropy = 0.431702
Epoch 176
Validation binary_cross_entropy = 0.435027
Epoch 177
Validation binary_cross_entropy = 0.440427
Epoch 178
Validation binary_cross_entropy = 0.448214
Epoch 179
Loss = 3.1383e-02, PNorm = 42.3996, GNorm = 1.3480, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.457502
Epoch 180
Validation binary_cross_entropy = 0.476345
Epoch 181
Validation binary_cross_entropy = 0.496886
Epoch 182
Validation binary_cross_entropy = 0.504043
Epoch 183
Validation binary_cross_entropy = 0.498945
Epoch 184
Loss = 2.8198e-02, PNorm = 42.4396, GNorm = 0.4876, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.489915
Epoch 185
Validation binary_cross_entropy = 0.493914
Epoch 186
Validation binary_cross_entropy = 0.505295
Epoch 187
Validation binary_cross_entropy = 0.515425
Epoch 188
Validation binary_cross_entropy = 0.519501
Epoch 189
Loss = 3.1591e-02, PNorm = 42.4714, GNorm = 0.1755, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.522688
Epoch 190
Validation binary_cross_entropy = 0.544085
Epoch 191
Validation binary_cross_entropy = 0.571438
Epoch 192
Validation binary_cross_entropy = 0.582556
Epoch 193
Validation binary_cross_entropy = 0.568307
Epoch 194
Loss = 5.6620e-02, PNorm = 42.4986, GNorm = 1.1087, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.535669
Epoch 195
Validation binary_cross_entropy = 0.517624
Epoch 196
Validation binary_cross_entropy = 0.506574
Epoch 197
Validation binary_cross_entropy = 0.500534
Epoch 198
Validation binary_cross_entropy = 0.498733
Epoch 199
Loss = 2.3110e-02, PNorm = 42.5283, GNorm = 0.3780, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.491709
Epoch 200
Validation binary_cross_entropy = 0.491348
Epoch 201
Validation binary_cross_entropy = 0.494846
Epoch 202
Validation binary_cross_entropy = 0.495933
Epoch 203
Validation binary_cross_entropy = 0.491463
Epoch 204
Loss = 2.9620e-02, PNorm = 42.5593, GNorm = 0.4538, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.482371
Epoch 205
Validation binary_cross_entropy = 0.473524
Epoch 206
Validation binary_cross_entropy = 0.479390
Epoch 207
Validation binary_cross_entropy = 0.501072
Epoch 208
Validation binary_cross_entropy = 0.538102
Epoch 209
Loss = 9.1673e-03, PNorm = 42.5887, GNorm = 0.3304, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.565935
Epoch 210
Validation binary_cross_entropy = 0.551366
Epoch 211
Validation binary_cross_entropy = 0.541646
Epoch 212
Validation binary_cross_entropy = 0.534029
Epoch 213
Validation binary_cross_entropy = 0.524563
Epoch 214
Loss = 3.9583e-02, PNorm = 42.6217, GNorm = 0.2651, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.521042
Epoch 215
Validation binary_cross_entropy = 0.533911
Epoch 216
Validation binary_cross_entropy = 0.541462
Epoch 217
Validation binary_cross_entropy = 0.550152
Epoch 218
Validation binary_cross_entropy = 0.540152
Epoch 219
Loss = 1.8338e-02, PNorm = 42.6484, GNorm = 0.7474, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.503042
Epoch 220
Validation binary_cross_entropy = 0.475500
Epoch 221
Validation binary_cross_entropy = 0.475013
Epoch 222
Validation binary_cross_entropy = 0.482371
Epoch 223
Validation binary_cross_entropy = 0.518576
Epoch 224
Loss = 3.9930e-03, PNorm = 42.6777, GNorm = 0.0623, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.557435
Epoch 225
Validation binary_cross_entropy = 0.566282
Epoch 226
Validation binary_cross_entropy = 0.564871
Epoch 227
Validation binary_cross_entropy = 0.573474
Epoch 228
Validation binary_cross_entropy = 0.577411
Epoch 229
Loss = 4.7407e-02, PNorm = 42.7128, GNorm = 0.5655, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.581886
Epoch 230
Validation binary_cross_entropy = 0.573564
Epoch 231
Validation binary_cross_entropy = 0.552803
Epoch 232
Validation binary_cross_entropy = 0.524656
Epoch 233
Validation binary_cross_entropy = 0.503769
Epoch 234
Loss = 4.5593e-02, PNorm = 42.7529, GNorm = 1.7974, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.494266
Epoch 235
Validation binary_cross_entropy = 0.493166
Epoch 236
Validation binary_cross_entropy = 0.513842
Epoch 237
Validation binary_cross_entropy = 0.547811
Epoch 238
Validation binary_cross_entropy = 0.523037
Epoch 239
Loss = 2.0442e-02, PNorm = 42.8020, GNorm = 0.9961, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.498103
Epoch 240
Validation binary_cross_entropy = 0.485870
Epoch 241
Validation binary_cross_entropy = 0.488554
Epoch 242
Validation binary_cross_entropy = 0.482643
Epoch 243
Validation binary_cross_entropy = 0.489436
Epoch 244
Loss = 2.4938e-02, PNorm = 42.8443, GNorm = 1.5201, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.499739
Epoch 245
Validation binary_cross_entropy = 0.479025
Epoch 246
Validation binary_cross_entropy = 0.453737
Epoch 247
Validation binary_cross_entropy = 0.469909
Epoch 248
Validation binary_cross_entropy = 0.477370
Epoch 249
Loss = 4.9031e-02, PNorm = 42.8888, GNorm = 2.2054, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.473580
Epoch 250
Validation binary_cross_entropy = 0.467221
Epoch 251
Validation binary_cross_entropy = 0.484666
Epoch 252
Validation binary_cross_entropy = 0.540765
Epoch 253
Validation binary_cross_entropy = 0.553909
Epoch 254
Loss = 3.5846e-02, PNorm = 42.9360, GNorm = 1.6863, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.519732
Epoch 255
Validation binary_cross_entropy = 0.480786
Epoch 256
Validation binary_cross_entropy = 0.460659
Epoch 257
Validation binary_cross_entropy = 0.449513
Epoch 258
Validation binary_cross_entropy = 0.452207
Epoch 259
Loss = 5.1337e-03, PNorm = 42.9824, GNorm = 0.1155, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.456625
Epoch 260
Validation binary_cross_entropy = 0.471158
Epoch 261
Validation binary_cross_entropy = 0.499395
Epoch 262
Validation binary_cross_entropy = 0.526682
Epoch 263
Validation binary_cross_entropy = 0.552422
Epoch 264
Loss = 1.7591e-02, PNorm = 43.0192, GNorm = 0.9270, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.566660
Epoch 265
Validation binary_cross_entropy = 0.556562
Epoch 266
Validation binary_cross_entropy = 0.551853
Epoch 267
Validation binary_cross_entropy = 0.528956
Epoch 268
Validation binary_cross_entropy = 0.513316
Epoch 269
Loss = 1.8512e-02, PNorm = 43.0448, GNorm = 0.4262, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.505428
Epoch 270
Validation binary_cross_entropy = 0.492855
Epoch 271
Validation binary_cross_entropy = 0.461366
Epoch 272
Validation binary_cross_entropy = 0.438028
Epoch 273
Validation binary_cross_entropy = 0.435037
Epoch 274
Loss = 7.1016e-02, PNorm = 43.0675, GNorm = 1.8811, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.438638
Epoch 275
Validation binary_cross_entropy = 0.448943
Epoch 276
Validation binary_cross_entropy = 0.461331
Epoch 277
Validation binary_cross_entropy = 0.470929
Epoch 278
Validation binary_cross_entropy = 0.478156
Epoch 279
Loss = 3.1386e-02, PNorm = 43.0927, GNorm = 1.1444, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.478160
Epoch 280
Validation binary_cross_entropy = 0.492169
Epoch 281
Validation binary_cross_entropy = 0.522512
Epoch 282
Validation binary_cross_entropy = 0.539510
Epoch 283
Validation binary_cross_entropy = 0.543913
Epoch 284
Loss = 7.0649e-02, PNorm = 43.1180, GNorm = 1.5741, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.546474
Epoch 285
Validation binary_cross_entropy = 0.551122
Epoch 286
Validation binary_cross_entropy = 0.547140
Epoch 287
Validation binary_cross_entropy = 0.537996
Epoch 288
Validation binary_cross_entropy = 0.532396
Epoch 289
Loss = 9.4432e-03, PNorm = 43.1372, GNorm = 0.2315, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.530580
Epoch 290
Validation binary_cross_entropy = 0.525033
Epoch 291
Validation binary_cross_entropy = 0.519254
Epoch 292
Validation binary_cross_entropy = 0.539082
Epoch 293
Validation binary_cross_entropy = 0.575058
Epoch 294
Loss = 3.4761e-02, PNorm = 43.1633, GNorm = 0.8469, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.580959
Epoch 295
Validation binary_cross_entropy = 0.556867
Epoch 296
Validation binary_cross_entropy = 0.538027
Epoch 297
Validation binary_cross_entropy = 0.521569
Epoch 298
Validation binary_cross_entropy = 0.511526
Epoch 299
Loss = 8.4809e-03, PNorm = 43.1866, GNorm = 0.2787, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.502516
Model 0 best validation binary_cross_entropy = 0.297849 on epoch 20
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.151718
Ensemble test binary_cross_entropy = 0.151718
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.539087
Epoch 1
Validation binary_cross_entropy = 0.290665
Epoch 2
Validation binary_cross_entropy = 0.382888
Epoch 3
Validation binary_cross_entropy = 0.596571
Epoch 4
Loss = 6.7784e-01, PNorm = 39.7576, GNorm = 2.9046, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.302939
Epoch 5
Validation binary_cross_entropy = 0.314291
Epoch 6
Validation binary_cross_entropy = 0.912761
Epoch 7
Validation binary_cross_entropy = 0.406878
Epoch 8
Validation binary_cross_entropy = 0.280443
Epoch 9
Loss = 3.9954e-01, PNorm = 39.8695, GNorm = 1.2112, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.553188
Epoch 10
Validation binary_cross_entropy = 0.501774
Epoch 11
Validation binary_cross_entropy = 0.311953
Epoch 12
Validation binary_cross_entropy = 0.312182
Epoch 13
Validation binary_cross_entropy = 0.494834
Epoch 14
Loss = 3.1822e-01, PNorm = 40.0089, GNorm = 2.3758, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.549545
Epoch 15
Validation binary_cross_entropy = 0.330837
Epoch 16
Validation binary_cross_entropy = 0.294288
Epoch 17
Validation binary_cross_entropy = 0.395687
Epoch 18
Validation binary_cross_entropy = 0.459051
Epoch 19
Loss = 2.1472e-01, PNorm = 40.1324, GNorm = 0.9859, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.329113
Epoch 20
Validation binary_cross_entropy = 0.314394
Epoch 21
Validation binary_cross_entropy = 0.376155
Epoch 22
Validation binary_cross_entropy = 0.362068
Epoch 23
Validation binary_cross_entropy = 0.334935
Epoch 24
Loss = 1.4562e-01, PNorm = 40.2452, GNorm = 1.7212, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.357560
Epoch 25
Validation binary_cross_entropy = 0.396344
Epoch 26
Validation binary_cross_entropy = 0.423924
Epoch 27
Validation binary_cross_entropy = 0.377670
Epoch 28
Validation binary_cross_entropy = 0.344481
Epoch 29
Loss = 2.1245e-01, PNorm = 40.3420, GNorm = 1.7799, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.336893
Epoch 30
Validation binary_cross_entropy = 0.472306
Epoch 31
Validation binary_cross_entropy = 0.325667
Epoch 32
Validation binary_cross_entropy = 0.311258
Epoch 33
Validation binary_cross_entropy = 0.332075
Epoch 34
Loss = 1.7285e-01, PNorm = 40.4391, GNorm = 0.8321, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.384698
Epoch 35
Validation binary_cross_entropy = 0.397925
Epoch 36
Validation binary_cross_entropy = 0.331549
Epoch 37
Validation binary_cross_entropy = 0.321345
Epoch 38
Validation binary_cross_entropy = 0.338314
Epoch 39
Loss = 1.7081e-01, PNorm = 40.5328, GNorm = 1.8393, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.401106
Epoch 40
Validation binary_cross_entropy = 0.389402
Epoch 41
Validation binary_cross_entropy = 0.363216
Epoch 42
Validation binary_cross_entropy = 0.362830
Epoch 43
Validation binary_cross_entropy = 0.372112
Epoch 44
Loss = 2.5158e-01, PNorm = 40.6213, GNorm = 2.7669, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.374811
Epoch 45
Validation binary_cross_entropy = 0.370176
Epoch 46
Validation binary_cross_entropy = 0.358378
Epoch 47
Validation binary_cross_entropy = 0.381467
Epoch 48
Validation binary_cross_entropy = 0.461845
Epoch 49
Loss = 1.8337e-01, PNorm = 40.6930, GNorm = 1.4940, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.384044
Epoch 50
Validation binary_cross_entropy = 0.373621
Epoch 51
Validation binary_cross_entropy = 0.372196
Epoch 52
Validation binary_cross_entropy = 0.378572
Epoch 53
Validation binary_cross_entropy = 0.411037
Epoch 54
Loss = 1.3894e-01, PNorm = 40.7694, GNorm = 1.2025, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.427924
Epoch 55
Validation binary_cross_entropy = 0.379791
Epoch 56
Validation binary_cross_entropy = 0.365896
Epoch 57
Validation binary_cross_entropy = 0.376098
Epoch 58
Validation binary_cross_entropy = 0.382044
Epoch 59
Loss = 1.9335e-01, PNorm = 40.8469, GNorm = 1.1925, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.361416
Epoch 60
Validation binary_cross_entropy = 0.327894
Epoch 61
Validation binary_cross_entropy = 0.312294
Epoch 62
Validation binary_cross_entropy = 0.319066
Epoch 63
Validation binary_cross_entropy = 0.329906
Epoch 64
Loss = 6.1655e-02, PNorm = 40.9261, GNorm = 1.2210, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.375631
Epoch 65
Validation binary_cross_entropy = 0.356317
Epoch 66
Validation binary_cross_entropy = 0.357286
Epoch 67
Validation binary_cross_entropy = 0.358985
Epoch 68
Validation binary_cross_entropy = 0.362662
Epoch 69
Loss = 1.0172e-01, PNorm = 41.0046, GNorm = 1.1065, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.361075
Epoch 70
Validation binary_cross_entropy = 0.365803
Epoch 71
Validation binary_cross_entropy = 0.369582
Epoch 72
Validation binary_cross_entropy = 0.364894
Epoch 73
Validation binary_cross_entropy = 0.347136
Epoch 74
Loss = 1.0357e-01, PNorm = 41.0867, GNorm = 0.7363, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.353484
Epoch 75
Validation binary_cross_entropy = 0.370607
Epoch 76
Validation binary_cross_entropy = 0.374430
Epoch 77
Validation binary_cross_entropy = 0.371286
Epoch 78
Validation binary_cross_entropy = 0.372242
Epoch 79
Loss = 6.4511e-02, PNorm = 41.1617, GNorm = 0.7183, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.364194
Epoch 80
Validation binary_cross_entropy = 0.365882
Epoch 81
Validation binary_cross_entropy = 0.406610
Epoch 82
Validation binary_cross_entropy = 0.411371
Epoch 83
Validation binary_cross_entropy = 0.467474
Epoch 84
Loss = 1.6625e-01, PNorm = 41.2454, GNorm = 3.4470, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.493189
Epoch 85
Validation binary_cross_entropy = 0.387297
Epoch 86
Validation binary_cross_entropy = 0.381075
Epoch 87
Validation binary_cross_entropy = 0.408835
Epoch 88
Validation binary_cross_entropy = 0.430802
Epoch 89
Loss = 7.5734e-02, PNorm = 41.3320, GNorm = 1.6967, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.457181
Epoch 90
Validation binary_cross_entropy = 0.459081
Epoch 91
Validation binary_cross_entropy = 0.485890
Epoch 92
Validation binary_cross_entropy = 0.482019
Epoch 93
Validation binary_cross_entropy = 0.502864
Epoch 94
Loss = 6.2645e-02, PNorm = 41.4135, GNorm = 1.7393, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.486128
Epoch 95
Validation binary_cross_entropy = 0.498995
Epoch 96
Validation binary_cross_entropy = 0.466740
Epoch 97
Validation binary_cross_entropy = 0.454925
Epoch 98
Validation binary_cross_entropy = 0.454478
Epoch 99
Loss = 1.5372e-01, PNorm = 41.4994, GNorm = 2.0324, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.417188
Epoch 100
Validation binary_cross_entropy = 0.390763
Epoch 101
Validation binary_cross_entropy = 0.377535
Epoch 102
Validation binary_cross_entropy = 0.380866
Epoch 103
Validation binary_cross_entropy = 0.390880
Epoch 104
Loss = 5.7864e-02, PNorm = 41.5766, GNorm = 0.5802, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.393995
Epoch 105
Validation binary_cross_entropy = 0.396030
Epoch 106
Validation binary_cross_entropy = 0.398838
Epoch 107
Validation binary_cross_entropy = 0.413455
Epoch 108
Validation binary_cross_entropy = 0.417667
Epoch 109
Loss = 3.7874e-02, PNorm = 41.6419, GNorm = 1.0777, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.417365
Epoch 110
Validation binary_cross_entropy = 0.416221
Epoch 111
Validation binary_cross_entropy = 0.416316
Epoch 112
Validation binary_cross_entropy = 0.418038
Epoch 113
Validation binary_cross_entropy = 0.419211
Epoch 114
Loss = 7.7390e-02, PNorm = 41.6976, GNorm = 0.9977, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.423894
Epoch 115
Validation binary_cross_entropy = 0.440363
Epoch 116
Validation binary_cross_entropy = 0.450057
Epoch 117
Validation binary_cross_entropy = 0.424062
Epoch 118
Validation binary_cross_entropy = 0.417211
Epoch 119
Loss = 5.9452e-02, PNorm = 41.7469, GNorm = 1.6141, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.390435
Epoch 120
Validation binary_cross_entropy = 0.401580
Epoch 121
Validation binary_cross_entropy = 0.412603
Epoch 122
Validation binary_cross_entropy = 0.435320
Epoch 123
Validation binary_cross_entropy = 0.463033
Epoch 124
Loss = 8.3983e-02, PNorm = 41.7943, GNorm = 1.6654, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.456768
Epoch 125
Validation binary_cross_entropy = 0.431743
Epoch 126
Validation binary_cross_entropy = 0.468172
Epoch 127
Validation binary_cross_entropy = 0.470991
Epoch 128
Validation binary_cross_entropy = 0.482737
Epoch 129
Loss = 1.2095e-01, PNorm = 41.8534, GNorm = 3.2441, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.482734
Epoch 130
Validation binary_cross_entropy = 0.450804
Epoch 131
Validation binary_cross_entropy = 0.439864
Epoch 132
Validation binary_cross_entropy = 0.442562
Epoch 133
Validation binary_cross_entropy = 0.442930
Epoch 134
Loss = 1.1735e-01, PNorm = 41.9147, GNorm = 1.5989, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.434914
Epoch 135
Validation binary_cross_entropy = 0.423586
Epoch 136
Validation binary_cross_entropy = 0.430217
Epoch 137
Validation binary_cross_entropy = 0.417396
Epoch 138
Validation binary_cross_entropy = 0.411345
Epoch 139
Loss = 5.2916e-02, PNorm = 41.9659, GNorm = 0.6220, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.447686
Epoch 140
Validation binary_cross_entropy = 0.475595
Epoch 141
Validation binary_cross_entropy = 0.458389
Epoch 142
Validation binary_cross_entropy = 0.468272
Epoch 143
Validation binary_cross_entropy = 0.494837
Epoch 144
Loss = 2.7640e-02, PNorm = 42.0132, GNorm = 0.1340, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.493754
Epoch 145
Validation binary_cross_entropy = 0.520834
Epoch 146
Validation binary_cross_entropy = 0.552897
Epoch 147
Validation binary_cross_entropy = 0.585754
Epoch 148
Validation binary_cross_entropy = 0.524397
Epoch 149
Loss = 4.5454e-02, PNorm = 42.0633, GNorm = 1.0187, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.462580
Epoch 150
Validation binary_cross_entropy = 0.435087
Epoch 151
Validation binary_cross_entropy = 0.405416
Epoch 152
Validation binary_cross_entropy = 0.400700
Epoch 153
Validation binary_cross_entropy = 0.473123
Epoch 154
Loss = 6.9935e-02, PNorm = 42.1249, GNorm = 2.0356, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.518612
Epoch 155
Validation binary_cross_entropy = 0.515380
Epoch 156
Validation binary_cross_entropy = 0.504138
Epoch 157
Validation binary_cross_entropy = 0.506208
Epoch 158
Validation binary_cross_entropy = 0.500670
Epoch 159
Loss = 2.2400e-01, PNorm = 42.1887, GNorm = 2.7669, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.467152
Epoch 160
Validation binary_cross_entropy = 0.479615
Epoch 161
Validation binary_cross_entropy = 0.501671
Epoch 162
Validation binary_cross_entropy = 0.512762
Epoch 163
Validation binary_cross_entropy = 0.506189
Epoch 164
Loss = 1.7170e-01, PNorm = 42.2495, GNorm = 2.6858, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.481373
Epoch 165
Validation binary_cross_entropy = 0.465163
Epoch 166
Validation binary_cross_entropy = 0.461313
Epoch 167
Validation binary_cross_entropy = 0.460315
Epoch 168
Validation binary_cross_entropy = 0.459779
Epoch 169
Loss = 4.0397e-02, PNorm = 42.3109, GNorm = 0.9504, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.459047
Epoch 170
Validation binary_cross_entropy = 0.456960
Epoch 171
Validation binary_cross_entropy = 0.450110
Epoch 172
Validation binary_cross_entropy = 0.440351
Epoch 173
Validation binary_cross_entropy = 0.441960
Epoch 174
Loss = 2.7825e-02, PNorm = 42.3589, GNorm = 1.0117, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.449100
Epoch 175
Validation binary_cross_entropy = 0.457451
Epoch 176
Validation binary_cross_entropy = 0.469756
Epoch 177
Validation binary_cross_entropy = 0.492706
Epoch 178
Validation binary_cross_entropy = 0.525862
Epoch 179
Loss = 7.0148e-02, PNorm = 42.3976, GNorm = 2.0654, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.520292
Epoch 180
Validation binary_cross_entropy = 0.498186
Epoch 181
Validation binary_cross_entropy = 0.487334
Epoch 182
Validation binary_cross_entropy = 0.484962
Epoch 183
Validation binary_cross_entropy = 0.483088
Epoch 184
Loss = 9.2094e-02, PNorm = 42.4367, GNorm = 2.1935, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.491452
Epoch 185
Validation binary_cross_entropy = 0.517668
Epoch 186
Validation binary_cross_entropy = 0.535833
Epoch 187
Validation binary_cross_entropy = 0.490238
Epoch 188
Validation binary_cross_entropy = 0.462606
Epoch 189
Loss = 2.7946e-02, PNorm = 42.4743, GNorm = 0.4755, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.452611
Epoch 190
Validation binary_cross_entropy = 0.447006
Epoch 191
Validation binary_cross_entropy = 0.443253
Epoch 192
Validation binary_cross_entropy = 0.457101
Epoch 193
Validation binary_cross_entropy = 0.490655
Epoch 194
Loss = 3.8374e-02, PNorm = 42.5197, GNorm = 0.9788, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.480906
Epoch 195
Validation binary_cross_entropy = 0.462189
Epoch 196
Validation binary_cross_entropy = 0.446077
Epoch 197
Validation binary_cross_entropy = 0.447740
Epoch 198
Validation binary_cross_entropy = 0.464281
Epoch 199
Loss = 5.1213e-02, PNorm = 42.5570, GNorm = 1.8668, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.498226
Epoch 200
Validation binary_cross_entropy = 0.554883
Epoch 201
Validation binary_cross_entropy = 0.596372
Epoch 202
Validation binary_cross_entropy = 0.608846
Epoch 203
Validation binary_cross_entropy = 0.552395
Epoch 204
Loss = 4.2540e-02, PNorm = 42.5984, GNorm = 1.2697, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.515968
Epoch 205
Validation binary_cross_entropy = 0.511301
Epoch 206
Validation binary_cross_entropy = 0.460156
Epoch 207
Validation binary_cross_entropy = 0.473607
Epoch 208
Validation binary_cross_entropy = 0.492501
Epoch 209
Loss = 9.6405e-02, PNorm = 42.6488, GNorm = 0.6976, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.496816
Epoch 210
Validation binary_cross_entropy = 0.492256
Epoch 211
Validation binary_cross_entropy = 0.466063
Epoch 212
Validation binary_cross_entropy = 0.453009
Epoch 213
Validation binary_cross_entropy = 0.441377
Epoch 214
Loss = 2.9736e-02, PNorm = 42.7019, GNorm = 0.6697, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.427703
Epoch 215
Validation binary_cross_entropy = 0.399981
Epoch 216
Validation binary_cross_entropy = 0.393723
Epoch 217
Validation binary_cross_entropy = 0.400970
Epoch 218
Validation binary_cross_entropy = 0.412016
Epoch 219
Loss = 1.7296e-02, PNorm = 42.7458, GNorm = 0.5614, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.422597
Epoch 220
Validation binary_cross_entropy = 0.432712
Epoch 221
Validation binary_cross_entropy = 0.427480
Epoch 222
Validation binary_cross_entropy = 0.422530
Epoch 223
Validation binary_cross_entropy = 0.426908
Epoch 224
Loss = 6.2773e-02, PNorm = 42.7792, GNorm = 1.7248, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.428795
Epoch 225
Validation binary_cross_entropy = 0.430181
Epoch 226
Validation binary_cross_entropy = 0.431953
Epoch 227
Validation binary_cross_entropy = 0.428876
Epoch 228
Validation binary_cross_entropy = 0.427071
Epoch 229
Loss = 3.8048e-02, PNorm = 42.8058, GNorm = 0.8945, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.428040
Epoch 230
Validation binary_cross_entropy = 0.434988
Epoch 231
Validation binary_cross_entropy = 0.447971
Epoch 232
Validation binary_cross_entropy = 0.463030
Epoch 233
Validation binary_cross_entropy = 0.478852
Epoch 234
Loss = 1.1981e-02, PNorm = 42.8345, GNorm = 0.7356, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.490885
Epoch 235
Validation binary_cross_entropy = 0.497483
Epoch 236
Validation binary_cross_entropy = 0.507307
Epoch 237
Validation binary_cross_entropy = 0.520353
Epoch 238
Validation binary_cross_entropy = 0.536668
Epoch 239
Loss = 2.3307e-02, PNorm = 42.8605, GNorm = 0.7282, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.530143
Epoch 240
Validation binary_cross_entropy = 0.541799
Epoch 241
Validation binary_cross_entropy = 0.553711
Epoch 242
Validation binary_cross_entropy = 0.557019
Epoch 243
Validation binary_cross_entropy = 0.529358
Epoch 244
Loss = 1.0575e-02, PNorm = 42.8865, GNorm = 0.2093, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.506935
Epoch 245
Validation binary_cross_entropy = 0.497475
Epoch 246
Validation binary_cross_entropy = 0.498265
Epoch 247
Validation binary_cross_entropy = 0.503564
Epoch 248
Validation binary_cross_entropy = 0.518485
Epoch 249
Loss = 1.0044e-02, PNorm = 42.9119, GNorm = 0.5062, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.533869
Epoch 250
Validation binary_cross_entropy = 0.528850
Epoch 251
Validation binary_cross_entropy = 0.518003
Epoch 252
Validation binary_cross_entropy = 0.506196
Epoch 253
Validation binary_cross_entropy = 0.505594
Epoch 254
Loss = 8.9762e-03, PNorm = 42.9394, GNorm = 0.4061, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.511749
Epoch 255
Validation binary_cross_entropy = 0.520359
Epoch 256
Validation binary_cross_entropy = 0.552974
Epoch 257
Validation binary_cross_entropy = 0.594510
Epoch 258
Validation binary_cross_entropy = 0.590690
Epoch 259
Loss = 2.2486e-02, PNorm = 42.9662, GNorm = 1.0819, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.553122
Epoch 260
Validation binary_cross_entropy = 0.532026
Epoch 261
Validation binary_cross_entropy = 0.524304
Epoch 262
Validation binary_cross_entropy = 0.540771
Epoch 263
Validation binary_cross_entropy = 0.568878
Epoch 264
Loss = 1.0659e-01, PNorm = 43.0002, GNorm = 3.3252, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.587095
Epoch 265
Validation binary_cross_entropy = 0.616721
Epoch 266
Validation binary_cross_entropy = 0.629187
Epoch 267
Validation binary_cross_entropy = 0.601899
Epoch 268
Validation binary_cross_entropy = 0.515752
Epoch 269
Loss = 5.7890e-02, PNorm = 43.0344, GNorm = 0.1033, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.451887
Epoch 270
Validation binary_cross_entropy = 0.409158
Epoch 271
Validation binary_cross_entropy = 0.388660
Epoch 272
Validation binary_cross_entropy = 0.376148
Epoch 273
Validation binary_cross_entropy = 0.376588
Epoch 274
Loss = 8.4836e-02, PNorm = 43.0690, GNorm = 2.0171, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.378196
Epoch 275
Validation binary_cross_entropy = 0.388565
Epoch 276
Validation binary_cross_entropy = 0.410760
Epoch 277
Validation binary_cross_entropy = 0.438708
Epoch 278
Validation binary_cross_entropy = 0.468315
Epoch 279
Loss = 1.8253e-02, PNorm = 43.1041, GNorm = 0.1759, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.495400
Epoch 280
Validation binary_cross_entropy = 0.509490
Epoch 281
Validation binary_cross_entropy = 0.548900
Epoch 282
Validation binary_cross_entropy = 0.554061
Epoch 283
Validation binary_cross_entropy = 0.551328
Epoch 284
Loss = 9.8512e-02, PNorm = 43.1398, GNorm = 1.7088, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.583107
Epoch 285
Validation binary_cross_entropy = 0.626040
Epoch 286
Validation binary_cross_entropy = 0.626723
Epoch 287
Validation binary_cross_entropy = 0.598972
Epoch 288
Validation binary_cross_entropy = 0.575324
Epoch 289
Loss = 1.7571e-02, PNorm = 43.1738, GNorm = 1.2299, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.562155
Epoch 290
Validation binary_cross_entropy = 0.567052
Epoch 291
Validation binary_cross_entropy = 0.576407
Epoch 292
Validation binary_cross_entropy = 0.583019
Epoch 293
Validation binary_cross_entropy = 0.582840
Epoch 294
Loss = 3.6357e-02, PNorm = 43.2164, GNorm = 1.2093, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.576439
Epoch 295
Validation binary_cross_entropy = 0.581670
Epoch 296
Validation binary_cross_entropy = 0.589958
Epoch 297
Validation binary_cross_entropy = 0.588969
Epoch 298
Validation binary_cross_entropy = 0.580646
Epoch 299
Loss = 8.0325e-03, PNorm = 43.2561, GNorm = 0.1252, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.572252
Model 0 best validation binary_cross_entropy = 0.280443 on epoch 8
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.136599
Ensemble test binary_cross_entropy = 0.136599
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.567726
Epoch 1
Validation binary_cross_entropy = 0.311699
Epoch 2
Validation binary_cross_entropy = 0.465489
Epoch 3
Validation binary_cross_entropy = 0.516232
Epoch 4
Loss = 4.5552e-01, PNorm = 39.7576, GNorm = 2.5003, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.354014
Epoch 5
Validation binary_cross_entropy = 0.417131
Epoch 6
Validation binary_cross_entropy = 0.621271
Epoch 7
Validation binary_cross_entropy = 0.467901
Epoch 8
Validation binary_cross_entropy = 0.336424
Epoch 9
Loss = 4.3579e-01, PNorm = 39.8724, GNorm = 2.3931, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.516166
Epoch 10
Validation binary_cross_entropy = 0.425711
Epoch 11
Validation binary_cross_entropy = 0.400954
Epoch 12
Validation binary_cross_entropy = 0.504400
Epoch 13
Validation binary_cross_entropy = 0.376661
Epoch 14
Loss = 3.2346e-01, PNorm = 40.0191, GNorm = 4.4698, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.415226
Epoch 15
Validation binary_cross_entropy = 0.534803
Epoch 16
Validation binary_cross_entropy = 0.309201
Epoch 17
Validation binary_cross_entropy = 0.324512
Epoch 18
Validation binary_cross_entropy = 0.491585
Epoch 19
Loss = 2.4035e-01, PNorm = 40.1551, GNorm = 2.3181, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.370121
Epoch 20
Validation binary_cross_entropy = 0.332404
Epoch 21
Validation binary_cross_entropy = 0.415660
Epoch 22
Validation binary_cross_entropy = 0.491350
Epoch 23
Validation binary_cross_entropy = 0.346755
Epoch 24
Loss = 2.6481e-01, PNorm = 40.2791, GNorm = 2.3703, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.328302
Epoch 25
Validation binary_cross_entropy = 0.380808
Epoch 26
Validation binary_cross_entropy = 0.441812
Epoch 27
Validation binary_cross_entropy = 0.374985
Epoch 28
Validation binary_cross_entropy = 0.341651
Epoch 29
Loss = 2.3291e-01, PNorm = 40.3863, GNorm = 2.4083, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.367325
Epoch 30
Validation binary_cross_entropy = 0.371560
Epoch 31
Validation binary_cross_entropy = 0.365314
Epoch 32
Validation binary_cross_entropy = 0.350551
Epoch 33
Validation binary_cross_entropy = 0.344043
Epoch 34
Loss = 2.0738e-01, PNorm = 40.4935, GNorm = 1.4944, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.360857
Epoch 35
Validation binary_cross_entropy = 0.366083
Epoch 36
Validation binary_cross_entropy = 0.316911
Epoch 37
Validation binary_cross_entropy = 0.321022
Epoch 38
Validation binary_cross_entropy = 0.341933
Epoch 39
Loss = 1.1841e-01, PNorm = 40.5823, GNorm = 0.9658, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.380980
Epoch 40
Validation binary_cross_entropy = 0.331293
Epoch 41
Validation binary_cross_entropy = 0.365145
Epoch 42
Validation binary_cross_entropy = 0.362615
Epoch 43
Validation binary_cross_entropy = 0.391051
Epoch 44
Loss = 1.0162e-01, PNorm = 40.6657, GNorm = 1.1606, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.363498
Epoch 45
Validation binary_cross_entropy = 0.359430
Epoch 46
Validation binary_cross_entropy = 0.397963
Epoch 47
Validation binary_cross_entropy = 0.413994
Epoch 48
Validation binary_cross_entropy = 0.349610
Epoch 49
Loss = 1.9089e-01, PNorm = 40.7477, GNorm = 4.5971, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.352039
Epoch 50
Validation binary_cross_entropy = 0.406159
Epoch 51
Validation binary_cross_entropy = 0.423609
Epoch 52
Validation binary_cross_entropy = 0.378064
Epoch 53
Validation binary_cross_entropy = 0.373352
Epoch 54
Loss = 8.6691e-02, PNorm = 40.8335, GNorm = 1.2876, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.366996
Epoch 55
Validation binary_cross_entropy = 0.387311
Epoch 56
Validation binary_cross_entropy = 0.337804
Epoch 57
Validation binary_cross_entropy = 0.340108
Epoch 58
Validation binary_cross_entropy = 0.343945
Epoch 59
Loss = 1.4607e-01, PNorm = 40.9190, GNorm = 1.5406, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.351577
Epoch 60
Validation binary_cross_entropy = 0.347310
Epoch 61
Validation binary_cross_entropy = 0.360463
Epoch 62
Validation binary_cross_entropy = 0.373602
Epoch 63
Validation binary_cross_entropy = 0.377007
Epoch 64
Loss = 9.1447e-02, PNorm = 40.9993, GNorm = 0.8739, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.383159
Epoch 65
Validation binary_cross_entropy = 0.416495
Epoch 66
Validation binary_cross_entropy = 0.413428
Epoch 67
Validation binary_cross_entropy = 0.404833
Epoch 68
Validation binary_cross_entropy = 0.433271
Epoch 69
Loss = 1.2485e-01, PNorm = 41.0737, GNorm = 1.2093, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.404497
Epoch 70
Validation binary_cross_entropy = 0.403641
Epoch 71
Validation binary_cross_entropy = 0.455328
Epoch 72
Validation binary_cross_entropy = 0.382652
Epoch 73
Validation binary_cross_entropy = 0.446047
Epoch 74
Loss = 6.7974e-02, PNorm = 41.1529, GNorm = 1.4301, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.461828
Epoch 75
Validation binary_cross_entropy = 0.400919
Epoch 76
Validation binary_cross_entropy = 0.414751
Epoch 77
Validation binary_cross_entropy = 0.409993
Epoch 78
Validation binary_cross_entropy = 0.425883
Epoch 79
Loss = 1.3386e-01, PNorm = 41.2230, GNorm = 2.0594, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.470962
Epoch 80
Validation binary_cross_entropy = 0.425762
Epoch 81
Validation binary_cross_entropy = 0.431718
Epoch 82
Validation binary_cross_entropy = 0.449115
Epoch 83
Validation binary_cross_entropy = 0.436936
Epoch 84
Loss = 1.1838e-01, PNorm = 41.2970, GNorm = 2.1674, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.433894
Epoch 85
Validation binary_cross_entropy = 0.417584
Epoch 86
Validation binary_cross_entropy = 0.365529
Epoch 87
Validation binary_cross_entropy = 0.427741
Epoch 88
Validation binary_cross_entropy = 0.360369
Epoch 89
Loss = 1.5636e-01, PNorm = 41.3793, GNorm = 2.7003, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.396647
Epoch 90
Validation binary_cross_entropy = 0.353551
Epoch 91
Validation binary_cross_entropy = 0.374875
Epoch 92
Validation binary_cross_entropy = 0.400821
Epoch 93
Validation binary_cross_entropy = 0.389361
Epoch 94
Loss = 1.7038e-01, PNorm = 41.4737, GNorm = 2.0149, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.397300
Epoch 95
Validation binary_cross_entropy = 0.411522
Epoch 96
Validation binary_cross_entropy = 0.388483
Epoch 97
Validation binary_cross_entropy = 0.390417
Epoch 98
Validation binary_cross_entropy = 0.415397
Epoch 99
Loss = 6.2624e-02, PNorm = 41.5474, GNorm = 0.6198, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.430813
Epoch 100
Validation binary_cross_entropy = 0.435298
Epoch 101
Validation binary_cross_entropy = 0.441264
Epoch 102
Validation binary_cross_entropy = 0.445102
Epoch 103
Validation binary_cross_entropy = 0.452779
Epoch 104
Loss = 4.4044e-02, PNorm = 41.6178, GNorm = 0.3833, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.440578
Epoch 105
Validation binary_cross_entropy = 0.444020
Epoch 106
Validation binary_cross_entropy = 0.423804
Epoch 107
Validation binary_cross_entropy = 0.393331
Epoch 108
Validation binary_cross_entropy = 0.405652
Epoch 109
Loss = 8.4419e-02, PNorm = 41.6789, GNorm = 1.2097, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.434507
Epoch 110
Validation binary_cross_entropy = 0.435202
Epoch 111
Validation binary_cross_entropy = 0.395922
Epoch 112
Validation binary_cross_entropy = 0.371128
Epoch 113
Validation binary_cross_entropy = 0.366345
Epoch 114
Loss = 2.4938e-01, PNorm = 41.7536, GNorm = 1.7961, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.369804
Epoch 115
Validation binary_cross_entropy = 0.376489
Epoch 116
Validation binary_cross_entropy = 0.362979
Epoch 117
Validation binary_cross_entropy = 0.405202
Epoch 118
Validation binary_cross_entropy = 0.427698
Epoch 119
Loss = 1.5254e-01, PNorm = 41.8206, GNorm = 1.6963, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.414109
Epoch 120
Validation binary_cross_entropy = 0.391789
Epoch 121
Validation binary_cross_entropy = 0.421142
Epoch 122
Validation binary_cross_entropy = 0.437466
Epoch 123
Validation binary_cross_entropy = 0.426475
Epoch 124
Loss = 5.5416e-02, PNorm = 41.8809, GNorm = 1.2963, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.397647
Epoch 125
Validation binary_cross_entropy = 0.382578
Epoch 126
Validation binary_cross_entropy = 0.384889
Epoch 127
Validation binary_cross_entropy = 0.397495
Epoch 128
Validation binary_cross_entropy = 0.407242
Epoch 129
Loss = 3.7977e-02, PNorm = 41.9364, GNorm = 1.0103, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.420868
Epoch 130
Validation binary_cross_entropy = 0.409840
Epoch 131
Validation binary_cross_entropy = 0.405899
Epoch 132
Validation binary_cross_entropy = 0.398282
Epoch 133
Validation binary_cross_entropy = 0.393234
Epoch 134
Loss = 2.2228e-02, PNorm = 41.9869, GNorm = 0.4571, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.396960
Epoch 135
Validation binary_cross_entropy = 0.412732
Epoch 136
Validation binary_cross_entropy = 0.444548
Epoch 137
Validation binary_cross_entropy = 0.458038
Epoch 138
Validation binary_cross_entropy = 0.475154
Epoch 139
Loss = 8.9560e-02, PNorm = 42.0337, GNorm = 1.9767, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.497279
Epoch 140
Validation binary_cross_entropy = 0.517698
Epoch 141
Validation binary_cross_entropy = 0.537253
Epoch 142
Validation binary_cross_entropy = 0.504905
Epoch 143
Validation binary_cross_entropy = 0.476582
Epoch 144
Loss = 2.3817e-02, PNorm = 42.0767, GNorm = 0.5468, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.473073
Epoch 145
Validation binary_cross_entropy = 0.446381
Epoch 146
Validation binary_cross_entropy = 0.416623
Epoch 147
Validation binary_cross_entropy = 0.414786
Epoch 148
Validation binary_cross_entropy = 0.431194
Epoch 149
Loss = 5.7317e-02, PNorm = 42.1249, GNorm = 1.6720, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.441407
Epoch 150
Validation binary_cross_entropy = 0.462031
Epoch 151
Validation binary_cross_entropy = 0.474459
Epoch 152
Validation binary_cross_entropy = 0.469614
Epoch 153
Validation binary_cross_entropy = 0.437615
Epoch 154
Loss = 7.0604e-02, PNorm = 42.1752, GNorm = 1.9179, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.412991
Epoch 155
Validation binary_cross_entropy = 0.421832
Epoch 156
Validation binary_cross_entropy = 0.423534
Epoch 157
Validation binary_cross_entropy = 0.429954
Epoch 158
Validation binary_cross_entropy = 0.460390
Epoch 159
Loss = 5.4725e-02, PNorm = 42.2247, GNorm = 0.5178, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.465171
Epoch 160
Validation binary_cross_entropy = 0.438735
Epoch 161
Validation binary_cross_entropy = 0.426313
Epoch 162
Validation binary_cross_entropy = 0.430378
Epoch 163
Validation binary_cross_entropy = 0.427256
Epoch 164
Loss = 3.3450e-02, PNorm = 42.2695, GNorm = 0.9333, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.427249
Epoch 165
Validation binary_cross_entropy = 0.431967
Epoch 166
Validation binary_cross_entropy = 0.440676
Epoch 167
Validation binary_cross_entropy = 0.450296
Epoch 168
Validation binary_cross_entropy = 0.459292
Epoch 169
Loss = 4.5807e-02, PNorm = 42.3100, GNorm = 1.9073, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.474374
Epoch 170
Validation binary_cross_entropy = 0.481601
Epoch 171
Validation binary_cross_entropy = 0.470129
Epoch 172
Validation binary_cross_entropy = 0.461329
Epoch 173
Validation binary_cross_entropy = 0.452994
Epoch 174
Loss = 4.3226e-02, PNorm = 42.3501, GNorm = 0.8702, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.455747
Epoch 175
Validation binary_cross_entropy = 0.456579
Epoch 176
Validation binary_cross_entropy = 0.445555
Epoch 177
Validation binary_cross_entropy = 0.456875
Epoch 178
Validation binary_cross_entropy = 0.473119
Epoch 179
Loss = 2.1021e-02, PNorm = 42.3904, GNorm = 1.1978, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.482985
Epoch 180
Validation binary_cross_entropy = 0.502564
Epoch 181
Validation binary_cross_entropy = 0.517718
Epoch 182
Validation binary_cross_entropy = 0.503100
Epoch 183
Validation binary_cross_entropy = 0.515686
Epoch 184
Loss = 9.2217e-02, PNorm = 42.4314, GNorm = 2.7727, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.523215
Epoch 185
Validation binary_cross_entropy = 0.531700
Epoch 186
Validation binary_cross_entropy = 0.534608
Epoch 187
Validation binary_cross_entropy = 0.558631
Epoch 188
Validation binary_cross_entropy = 0.577582
Epoch 189
Loss = 5.3955e-02, PNorm = 42.4724, GNorm = 0.9678, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.571640
Epoch 190
Validation binary_cross_entropy = 0.515285
Epoch 191
Validation binary_cross_entropy = 0.474954
Epoch 192
Validation binary_cross_entropy = 0.469071
Epoch 193
Validation binary_cross_entropy = 0.470195
Epoch 194
Loss = 2.6140e-02, PNorm = 42.5279, GNorm = 0.5827, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.475410
Epoch 195
Validation binary_cross_entropy = 0.485069
Epoch 196
Validation binary_cross_entropy = 0.481101
Epoch 197
Validation binary_cross_entropy = 0.451937
Epoch 198
Validation binary_cross_entropy = 0.453518
Epoch 199
Loss = 1.2635e-01, PNorm = 42.5731, GNorm = 1.7292, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.470021
Epoch 200
Validation binary_cross_entropy = 0.487288
Epoch 201
Validation binary_cross_entropy = 0.533792
Epoch 202
Validation binary_cross_entropy = 0.581882
Epoch 203
Validation binary_cross_entropy = 0.587834
Epoch 204
Loss = 4.5532e-02, PNorm = 42.6186, GNorm = 0.6533, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.587090
Epoch 205
Validation binary_cross_entropy = 0.575751
Epoch 206
Validation binary_cross_entropy = 0.553607
Epoch 207
Validation binary_cross_entropy = 0.542791
Epoch 208
Validation binary_cross_entropy = 0.533806
Epoch 209
Loss = 3.7464e-02, PNorm = 42.6646, GNorm = 1.1788, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.523654
Epoch 210
Validation binary_cross_entropy = 0.507029
Epoch 211
Validation binary_cross_entropy = 0.502802
Epoch 212
Validation binary_cross_entropy = 0.503370
Epoch 213
Validation binary_cross_entropy = 0.515246
Epoch 214
Loss = 1.1776e-02, PNorm = 42.7012, GNorm = 0.1485, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.526920
Epoch 215
Validation binary_cross_entropy = 0.538281
Epoch 216
Validation binary_cross_entropy = 0.535205
Epoch 217
Validation binary_cross_entropy = 0.531737
Epoch 218
Validation binary_cross_entropy = 0.547958
Epoch 219
Loss = 3.9605e-02, PNorm = 42.7339, GNorm = 1.0031, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.542315
Epoch 220
Validation binary_cross_entropy = 0.544353
Epoch 221
Validation binary_cross_entropy = 0.515799
Epoch 222
Validation binary_cross_entropy = 0.498119
Epoch 223
Validation binary_cross_entropy = 0.490086
Epoch 224
Loss = 3.4704e-02, PNorm = 42.7723, GNorm = 1.7736, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.498074
Epoch 225
Validation binary_cross_entropy = 0.509944
Epoch 226
Validation binary_cross_entropy = 0.525938
Epoch 227
Validation binary_cross_entropy = 0.539038
Epoch 228
Validation binary_cross_entropy = 0.546827
Epoch 229
Loss = 3.1079e-02, PNorm = 42.8099, GNorm = 0.6741, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.548870
Epoch 230
Validation binary_cross_entropy = 0.540438
Epoch 231
Validation binary_cross_entropy = 0.528144
Epoch 232
Validation binary_cross_entropy = 0.517539
Epoch 233
Validation binary_cross_entropy = 0.515138
Epoch 234
Loss = 1.0245e-02, PNorm = 42.8471, GNorm = 0.7611, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.515663
Epoch 235
Validation binary_cross_entropy = 0.520256
Epoch 236
Validation binary_cross_entropy = 0.529174
Epoch 237
Validation binary_cross_entropy = 0.538801
Epoch 238
Validation binary_cross_entropy = 0.556235
Epoch 239
Loss = 3.2606e-02, PNorm = 42.8754, GNorm = 0.5490, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.560813
Epoch 240
Validation binary_cross_entropy = 0.550306
Epoch 241
Validation binary_cross_entropy = 0.536320
Epoch 242
Validation binary_cross_entropy = 0.531628
Epoch 243
Validation binary_cross_entropy = 0.536389
Epoch 244
Loss = 8.5207e-02, PNorm = 42.9026, GNorm = 0.0922, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.561265
Epoch 245
Validation binary_cross_entropy = 0.590819
Epoch 246
Validation binary_cross_entropy = 0.625424
Epoch 247
Validation binary_cross_entropy = 0.641291
Epoch 248
Validation binary_cross_entropy = 0.617346
Epoch 249
Loss = 8.7455e-02, PNorm = 42.9289, GNorm = 1.5946, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.591325
Epoch 250
Validation binary_cross_entropy = 0.585992
Epoch 251
Validation binary_cross_entropy = 0.583347
Epoch 252
Validation binary_cross_entropy = 0.591623
Epoch 253
Validation binary_cross_entropy = 0.610039
Epoch 254
Loss = 4.8952e-02, PNorm = 42.9603, GNorm = 0.3549, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.586543
Epoch 255
Validation binary_cross_entropy = 0.561077
Epoch 256
Validation binary_cross_entropy = 0.540440
Epoch 257
Validation binary_cross_entropy = 0.524291
Epoch 258
Validation binary_cross_entropy = 0.521835
Epoch 259
Loss = 2.8080e-02, PNorm = 42.9913, GNorm = 0.6612, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.505070
Epoch 260
Validation binary_cross_entropy = 0.498264
Epoch 261
Validation binary_cross_entropy = 0.516866
Epoch 262
Validation binary_cross_entropy = 0.545131
Epoch 263
Validation binary_cross_entropy = 0.539097
Epoch 264
Loss = 3.0185e-02, PNorm = 43.0238, GNorm = 1.4624, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.528722
Epoch 265
Validation binary_cross_entropy = 0.522368
Epoch 266
Validation binary_cross_entropy = 0.518133
Epoch 267
Validation binary_cross_entropy = 0.517297
Epoch 268
Validation binary_cross_entropy = 0.527597
Epoch 269
Loss = 3.1084e-02, PNorm = 43.0543, GNorm = 0.7949, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.567209
Epoch 270
Validation binary_cross_entropy = 0.590483
Epoch 271
Validation binary_cross_entropy = 0.577082
Epoch 272
Validation binary_cross_entropy = 0.555842
Epoch 273
Validation binary_cross_entropy = 0.559017
Epoch 274
Loss = 1.8318e-02, PNorm = 43.0874, GNorm = 0.2307, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.573182
Epoch 275
Validation binary_cross_entropy = 0.585377
Epoch 276
Validation binary_cross_entropy = 0.604632
Epoch 277
Validation binary_cross_entropy = 0.634415
Epoch 278
Validation binary_cross_entropy = 0.650065
Epoch 279
Loss = 1.7678e-02, PNorm = 43.1148, GNorm = 1.1352, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.644748
Epoch 280
Validation binary_cross_entropy = 0.627018
Epoch 281
Validation binary_cross_entropy = 0.615544
Epoch 282
Validation binary_cross_entropy = 0.608857
Epoch 283
Validation binary_cross_entropy = 0.607682
Epoch 284
Loss = 9.3955e-03, PNorm = 43.1410, GNorm = 0.1334, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.606135
Epoch 285
Validation binary_cross_entropy = 0.602325
Epoch 286
Validation binary_cross_entropy = 0.604033
Epoch 287
Validation binary_cross_entropy = 0.611271
Epoch 288
Validation binary_cross_entropy = 0.618685
Epoch 289
Loss = 9.0252e-03, PNorm = 43.1654, GNorm = 1.0507, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.621361
Epoch 290
Validation binary_cross_entropy = 0.633370
Epoch 291
Validation binary_cross_entropy = 0.631298
Epoch 292
Validation binary_cross_entropy = 0.591714
Epoch 293
Validation binary_cross_entropy = 0.571666
Epoch 294
Loss = 3.2668e-02, PNorm = 43.1916, GNorm = 0.5381, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.576728
Epoch 295
Validation binary_cross_entropy = 0.587085
Epoch 296
Validation binary_cross_entropy = 0.577338
Epoch 297
Validation binary_cross_entropy = 0.577839
Epoch 298
Validation binary_cross_entropy = 0.586166
Epoch 299
Loss = 1.5541e-02, PNorm = 43.2205, GNorm = 0.3397, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.584324
Model 0 best validation binary_cross_entropy = 0.309201 on epoch 16
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.136811
Ensemble test binary_cross_entropy = 0.136811
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.15000000000000002, inplace=False)
    (1): Linear(in_features=300, out_features=1100, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.15000000000000002, inplace=False)
    (4): Linear(in_features=1100, out_features=1100, bias=True)
    (5): ReLU()
    (6): Dropout(p=0.15000000000000002, inplace=False)
    (7): Linear(in_features=1100, out_features=1, bias=True)
  )
)
Number of parameters = 1,543,301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 0.592820
Epoch 1
Validation binary_cross_entropy = 0.321161
Epoch 2
Validation binary_cross_entropy = 0.374044
Epoch 3
Validation binary_cross_entropy = 0.664456
Epoch 4
Loss = 5.2859e-01, PNorm = 39.7558, GNorm = 2.7625, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 0.378694
Epoch 5
Validation binary_cross_entropy = 0.327559
Epoch 6
Validation binary_cross_entropy = 0.647676
Epoch 7
Validation binary_cross_entropy = 0.418025
Epoch 8
Validation binary_cross_entropy = 0.356769
Epoch 9
Loss = 3.6496e-01, PNorm = 39.8682, GNorm = 2.9567, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.650605
Epoch 10
Validation binary_cross_entropy = 0.319467
Epoch 11
Validation binary_cross_entropy = 0.313499
Epoch 12
Validation binary_cross_entropy = 0.490651
Epoch 13
Validation binary_cross_entropy = 0.564107
Epoch 14
Loss = 3.5629e-01, PNorm = 40.0161, GNorm = 1.8772, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.341632
Epoch 15
Validation binary_cross_entropy = 0.336530
Epoch 16
Validation binary_cross_entropy = 0.489195
Epoch 17
Validation binary_cross_entropy = 0.399189
Epoch 18
Validation binary_cross_entropy = 0.308947
Epoch 19
Loss = 2.8968e-01, PNorm = 40.1541, GNorm = 2.1918, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.352410
Epoch 20
Validation binary_cross_entropy = 0.427732
Epoch 21
Validation binary_cross_entropy = 0.356321
Epoch 22
Validation binary_cross_entropy = 0.306152
Epoch 23
Validation binary_cross_entropy = 0.373031
Epoch 24
Loss = 2.3069e-01, PNorm = 40.2734, GNorm = 2.2312, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.494312
Epoch 25
Validation binary_cross_entropy = 0.413075
Epoch 26
Validation binary_cross_entropy = 0.334638
Epoch 27
Validation binary_cross_entropy = 0.322491
Epoch 28
Validation binary_cross_entropy = 0.345779
Epoch 29
Loss = 1.6365e-01, PNorm = 40.3796, GNorm = 1.4742, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.438888
Epoch 30
Validation binary_cross_entropy = 0.424348
Epoch 31
Validation binary_cross_entropy = 0.316882
Epoch 32
Validation binary_cross_entropy = 0.321829
Epoch 33
Validation binary_cross_entropy = 0.330136
Epoch 34
Loss = 1.3717e-01, PNorm = 40.4732, GNorm = 1.8092, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.419321
Epoch 35
Validation binary_cross_entropy = 0.331936
Epoch 36
Validation binary_cross_entropy = 0.300029
Epoch 37
Validation binary_cross_entropy = 0.317544
Epoch 38
Validation binary_cross_entropy = 0.361946
Epoch 39
Loss = 2.4154e-01, PNorm = 40.5651, GNorm = 1.2665, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.324298
Epoch 40
Validation binary_cross_entropy = 0.336992
Epoch 41
Validation binary_cross_entropy = 0.353199
Epoch 42
Validation binary_cross_entropy = 0.410930
Epoch 43
Validation binary_cross_entropy = 0.386380
Epoch 44
Loss = 1.5815e-01, PNorm = 40.6566, GNorm = 1.0730, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.364971
Epoch 45
Validation binary_cross_entropy = 0.355181
Epoch 46
Validation binary_cross_entropy = 0.427380
Epoch 47
Validation binary_cross_entropy = 0.469366
Epoch 48
Validation binary_cross_entropy = 0.340048
Epoch 49
Loss = 1.6156e-01, PNorm = 40.7479, GNorm = 1.2629, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.359891
Epoch 50
Validation binary_cross_entropy = 0.358898
Epoch 51
Validation binary_cross_entropy = 0.376429
Epoch 52
Validation binary_cross_entropy = 0.427699
Epoch 53
Validation binary_cross_entropy = 0.368898
Epoch 54
Loss = 4.9592e-02, PNorm = 40.8281, GNorm = 0.8023, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.361868
Epoch 55
Validation binary_cross_entropy = 0.362400
Epoch 56
Validation binary_cross_entropy = 0.348995
Epoch 57
Validation binary_cross_entropy = 0.348002
Epoch 58
Validation binary_cross_entropy = 0.357610
Epoch 59
Loss = 6.0565e-02, PNorm = 40.9062, GNorm = 0.5963, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.382718
Epoch 60
Validation binary_cross_entropy = 0.363545
Epoch 61
Validation binary_cross_entropy = 0.346982
Epoch 62
Validation binary_cross_entropy = 0.349652
Epoch 63
Validation binary_cross_entropy = 0.364650
Epoch 64
Loss = 1.4909e-01, PNorm = 40.9851, GNorm = 2.3573, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.373193
Epoch 65
Validation binary_cross_entropy = 0.351513
Epoch 66
Validation binary_cross_entropy = 0.367977
Epoch 67
Validation binary_cross_entropy = 0.357161
Epoch 68
Validation binary_cross_entropy = 0.353912
Epoch 69
Loss = 1.5193e-01, PNorm = 41.0611, GNorm = 1.8633, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.362341
Epoch 70
Validation binary_cross_entropy = 0.376655
Epoch 71
Validation binary_cross_entropy = 0.381589
Epoch 72
Validation binary_cross_entropy = 0.387343
Epoch 73
Validation binary_cross_entropy = 0.394266
Epoch 74
Loss = 1.0353e-01, PNorm = 41.1398, GNorm = 0.5400, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.411998
Epoch 75
Validation binary_cross_entropy = 0.395151
Epoch 76
Validation binary_cross_entropy = 0.362073
Epoch 77
Validation binary_cross_entropy = 0.357487
Epoch 78
Validation binary_cross_entropy = 0.352890
Epoch 79
Loss = 2.8438e-01, PNorm = 41.2052, GNorm = 2.4536, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.355233
Epoch 80
Validation binary_cross_entropy = 0.377596
Epoch 81
Validation binary_cross_entropy = 0.393661
Epoch 82
Validation binary_cross_entropy = 0.437219
Epoch 83
Validation binary_cross_entropy = 0.454233
Epoch 84
Loss = 1.2732e-01, PNorm = 41.2776, GNorm = 1.8554, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.437384
Epoch 85
Validation binary_cross_entropy = 0.425226
Epoch 86
Validation binary_cross_entropy = 0.452911
Epoch 87
Validation binary_cross_entropy = 0.460493
Epoch 88
Validation binary_cross_entropy = 0.448640
Epoch 89
Loss = 4.6622e-02, PNorm = 41.3544, GNorm = 1.3724, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.471012
Epoch 90
Validation binary_cross_entropy = 0.460328
Epoch 91
Validation binary_cross_entropy = 0.454600
Epoch 92
Validation binary_cross_entropy = 0.452140
Epoch 93
Validation binary_cross_entropy = 0.461599
Epoch 94
Loss = 3.7773e-02, PNorm = 41.4248, GNorm = 1.1601, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.465093
Epoch 95
Validation binary_cross_entropy = 0.462098
Epoch 96
Validation binary_cross_entropy = 0.437712
Epoch 97
Validation binary_cross_entropy = 0.436803
Epoch 98
Validation binary_cross_entropy = 0.433529
Epoch 99
Loss = 7.5995e-02, PNorm = 41.4878, GNorm = 0.9245, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.429939
Epoch 100
Validation binary_cross_entropy = 0.465796
Epoch 101
Validation binary_cross_entropy = 0.405400
Epoch 102
Validation binary_cross_entropy = 0.392858
Epoch 103
Validation binary_cross_entropy = 0.517523
Epoch 104
Loss = 1.6395e-01, PNorm = 41.5599, GNorm = 2.5490, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.369679
Epoch 105
Validation binary_cross_entropy = 0.405348
Epoch 106
Validation binary_cross_entropy = 0.471878
Epoch 107
Validation binary_cross_entropy = 0.431821
Epoch 108
Validation binary_cross_entropy = 0.385947
Epoch 109
Loss = 7.8769e-02, PNorm = 41.6358, GNorm = 1.4525, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.400402
Epoch 110
Validation binary_cross_entropy = 0.404398
Epoch 111
Validation binary_cross_entropy = 0.445548
Epoch 112
Validation binary_cross_entropy = 0.474040
Epoch 113
Validation binary_cross_entropy = 0.440409
Epoch 114
Loss = 6.3784e-02, PNorm = 41.6988, GNorm = 0.5536, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.429674
Epoch 115
Validation binary_cross_entropy = 0.446161
Epoch 116
Validation binary_cross_entropy = 0.417217
Epoch 117
Validation binary_cross_entropy = 0.430432
Epoch 118
Validation binary_cross_entropy = 0.462188
Epoch 119
Loss = 5.5207e-02, PNorm = 41.7569, GNorm = 1.5562, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.478061
Epoch 120
Validation binary_cross_entropy = 0.487051
Epoch 121
Validation binary_cross_entropy = 0.483355
Epoch 122
Validation binary_cross_entropy = 0.465183
Epoch 123
Validation binary_cross_entropy = 0.450709
Epoch 124
Loss = 8.8059e-02, PNorm = 41.8131, GNorm = 2.1551, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.448993
Epoch 125
Validation binary_cross_entropy = 0.453843
Epoch 126
Validation binary_cross_entropy = 0.467346
Epoch 127
Validation binary_cross_entropy = 0.485578
Epoch 128
Validation binary_cross_entropy = 0.492208
Epoch 129
Loss = 8.2077e-02, PNorm = 41.8715, GNorm = 0.5932, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.489280
Epoch 130
Validation binary_cross_entropy = 0.505194
Epoch 131
Validation binary_cross_entropy = 0.527214
Epoch 132
Validation binary_cross_entropy = 0.508454
Epoch 133
Validation binary_cross_entropy = 0.477170
Epoch 134
Loss = 7.6907e-02, PNorm = 41.9269, GNorm = 1.8823, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.477390
Epoch 135
Validation binary_cross_entropy = 0.475710
Epoch 136
Validation binary_cross_entropy = 0.452343
Epoch 137
Validation binary_cross_entropy = 0.419500
Epoch 138
Validation binary_cross_entropy = 0.416820
Epoch 139
Loss = 4.2241e-02, PNorm = 41.9836, GNorm = 0.6585, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.438465
Epoch 140
Validation binary_cross_entropy = 0.453238
Epoch 141
Validation binary_cross_entropy = 0.444609
Epoch 142
Validation binary_cross_entropy = 0.430448
Epoch 143
Validation binary_cross_entropy = 0.441730
Epoch 144
Loss = 5.5748e-02, PNorm = 42.0365, GNorm = 0.9662, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.456249
Epoch 145
Validation binary_cross_entropy = 0.467214
Epoch 146
Validation binary_cross_entropy = 0.478529
Epoch 147
Validation binary_cross_entropy = 0.502004
Epoch 148
Validation binary_cross_entropy = 0.513222
Epoch 149
Loss = 6.6418e-02, PNorm = 42.0877, GNorm = 1.2030, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.507881
Epoch 150
Validation binary_cross_entropy = 0.504412
Epoch 151
Validation binary_cross_entropy = 0.525811
Epoch 152
Validation binary_cross_entropy = 0.537446
Epoch 153
Validation binary_cross_entropy = 0.526765
Epoch 154
Loss = 7.0414e-02, PNorm = 42.1413, GNorm = 1.9586, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.566807
Epoch 155
Validation binary_cross_entropy = 0.542408
Epoch 156
Validation binary_cross_entropy = 0.497616
Epoch 157
Validation binary_cross_entropy = 0.460852
Epoch 158
Validation binary_cross_entropy = 0.448233
Epoch 159
Loss = 4.8942e-02, PNorm = 42.2046, GNorm = 2.1082, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.446380
Epoch 160
Validation binary_cross_entropy = 0.452487
Epoch 161
Validation binary_cross_entropy = 0.463957
Epoch 162
Validation binary_cross_entropy = 0.471880
Epoch 163
Validation binary_cross_entropy = 0.498310
Epoch 164
Loss = 8.6312e-03, PNorm = 42.2634, GNorm = 0.1512, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.542696
Epoch 165
Validation binary_cross_entropy = 0.571791
Epoch 166
Validation binary_cross_entropy = 0.578713
Epoch 167
Validation binary_cross_entropy = 0.570136
Epoch 168
Validation binary_cross_entropy = 0.567442
Epoch 169
Loss = 6.4071e-02, PNorm = 42.3178, GNorm = 1.8672, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.551884
Epoch 170
Validation binary_cross_entropy = 0.530234
Epoch 171
Validation binary_cross_entropy = 0.528050
Epoch 172
Validation binary_cross_entropy = 0.528652
Epoch 173
Validation binary_cross_entropy = 0.524741
Epoch 174
Loss = 3.8545e-02, PNorm = 42.3723, GNorm = 0.8287, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.529420
Epoch 175
Validation binary_cross_entropy = 0.540673
Epoch 176
Validation binary_cross_entropy = 0.553979
Epoch 177
Validation binary_cross_entropy = 0.552088
Epoch 178
Validation binary_cross_entropy = 0.569493
Epoch 179
Loss = 5.5681e-02, PNorm = 42.4168, GNorm = 1.2502, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.583719
Epoch 180
Validation binary_cross_entropy = 0.596878
Epoch 181
Validation binary_cross_entropy = 0.604537
Epoch 182
Validation binary_cross_entropy = 0.567838
Epoch 183
Validation binary_cross_entropy = 0.484290
Epoch 184
Loss = 1.2622e-01, PNorm = 42.4720, GNorm = 2.6398, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.444093
Epoch 185
Validation binary_cross_entropy = 0.440028
Epoch 186
Validation binary_cross_entropy = 0.447399
Epoch 187
Validation binary_cross_entropy = 0.431006
Epoch 188
Validation binary_cross_entropy = 0.419424
Epoch 189
Loss = 2.1190e-02, PNorm = 42.5294, GNorm = 0.6191, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.431453
Epoch 190
Validation binary_cross_entropy = 0.439212
Epoch 191
Validation binary_cross_entropy = 0.446869
Epoch 192
Validation binary_cross_entropy = 0.463749
Epoch 193
Validation binary_cross_entropy = 0.488286
Epoch 194
Loss = 4.1162e-02, PNorm = 42.5710, GNorm = 1.1509, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.492681
Epoch 195
Validation binary_cross_entropy = 0.461643
Epoch 196
Validation binary_cross_entropy = 0.439110
Epoch 197
Validation binary_cross_entropy = 0.446220
Epoch 198
Validation binary_cross_entropy = 0.460683
Epoch 199
Loss = 4.5940e-02, PNorm = 42.6063, GNorm = 1.1437, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.455193
Epoch 200
Validation binary_cross_entropy = 0.452853
Epoch 201
Validation binary_cross_entropy = 0.459237
Epoch 202
Validation binary_cross_entropy = 0.470985
Epoch 203
Validation binary_cross_entropy = 0.485256
Epoch 204
Loss = 6.5772e-02, PNorm = 42.6391, GNorm = 1.3511, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.501862
Epoch 205
Validation binary_cross_entropy = 0.534724
Epoch 206
Validation binary_cross_entropy = 0.548886
Epoch 207
Validation binary_cross_entropy = 0.524097
Epoch 208
Validation binary_cross_entropy = 0.497620
Epoch 209
Loss = 2.2987e-02, PNorm = 42.6739, GNorm = 0.3274, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.473680
Epoch 210
Validation binary_cross_entropy = 0.464086
Epoch 211
Validation binary_cross_entropy = 0.455568
Epoch 212
Validation binary_cross_entropy = 0.465856
Epoch 213
Validation binary_cross_entropy = 0.494563
Epoch 214
Loss = 8.0008e-02, PNorm = 42.7068, GNorm = 0.8809, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.500992
Epoch 215
Validation binary_cross_entropy = 0.492432
Epoch 216
Validation binary_cross_entropy = 0.481598
Epoch 217
Validation binary_cross_entropy = 0.467689
Epoch 218
Validation binary_cross_entropy = 0.465344
Epoch 219
Loss = 8.8642e-03, PNorm = 42.7386, GNorm = 0.2043, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.468892
Epoch 220
Validation binary_cross_entropy = 0.473585
Epoch 221
Validation binary_cross_entropy = 0.486390
Epoch 222
Validation binary_cross_entropy = 0.511987
Epoch 223
Validation binary_cross_entropy = 0.543784
Epoch 224
Loss = 6.1096e-02, PNorm = 42.7711, GNorm = 0.2030, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.550098
Epoch 225
Validation binary_cross_entropy = 0.549822
Epoch 226
Validation binary_cross_entropy = 0.548832
Epoch 227
Validation binary_cross_entropy = 0.548366
Epoch 228
Validation binary_cross_entropy = 0.558632
Epoch 229
Loss = 2.6344e-02, PNorm = 42.8041, GNorm = 1.0821, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.572349
Epoch 230
Validation binary_cross_entropy = 0.587218
Epoch 231
Validation binary_cross_entropy = 0.602093
Epoch 232
Validation binary_cross_entropy = 0.625261
Epoch 233
Validation binary_cross_entropy = 0.645270
Epoch 234
Loss = 2.1972e-02, PNorm = 42.8360, GNorm = 1.0629, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.656423
Epoch 235
Validation binary_cross_entropy = 0.607697
Epoch 236
Validation binary_cross_entropy = 0.557723
Epoch 237
Validation binary_cross_entropy = 0.540461
Epoch 238
Validation binary_cross_entropy = 0.541553
Epoch 239
Loss = 2.3204e-02, PNorm = 42.8660, GNorm = 1.1090, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.547656
Epoch 240
Validation binary_cross_entropy = 0.544675
Epoch 241
Validation binary_cross_entropy = 0.544038
Epoch 242
Validation binary_cross_entropy = 0.561281
Epoch 243
Validation binary_cross_entropy = 0.580863
Epoch 244
Loss = 1.2971e-02, PNorm = 42.8900, GNorm = 0.6570, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.592046
Epoch 245
Validation binary_cross_entropy = 0.570609
Epoch 246
Validation binary_cross_entropy = 0.554678
Epoch 247
Validation binary_cross_entropy = 0.546301
Epoch 248
Validation binary_cross_entropy = 0.548114
Epoch 249
Loss = 2.0506e-02, PNorm = 42.9201, GNorm = 0.5712, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.547281
Epoch 250
Validation binary_cross_entropy = 0.548201
Epoch 251
Validation binary_cross_entropy = 0.546199
Epoch 252
Validation binary_cross_entropy = 0.541826
Epoch 253
Validation binary_cross_entropy = 0.538759
Epoch 254
Loss = 2.9523e-02, PNorm = 42.9422, GNorm = 0.9111, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.529346
Epoch 255
Validation binary_cross_entropy = 0.522026
Epoch 256
Validation binary_cross_entropy = 0.520165
Epoch 257
Validation binary_cross_entropy = 0.515174
Epoch 258
Validation binary_cross_entropy = 0.512123
Epoch 259
Loss = 3.6269e-02, PNorm = 42.9670, GNorm = 0.2349, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.520070
Epoch 260
Validation binary_cross_entropy = 0.531745
Epoch 261
Validation binary_cross_entropy = 0.540113
Epoch 262
Validation binary_cross_entropy = 0.536767
Epoch 263
Validation binary_cross_entropy = 0.550161
Epoch 264
Loss = 1.8553e-02, PNorm = 42.9909, GNorm = 0.3048, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.561496
Epoch 265
Validation binary_cross_entropy = 0.572991
Epoch 266
Validation binary_cross_entropy = 0.594766
Epoch 267
Validation binary_cross_entropy = 0.618683
Epoch 268
Validation binary_cross_entropy = 0.622540
Epoch 269
Loss = 8.4235e-02, PNorm = 43.0164, GNorm = 0.5548, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.609692
Epoch 270
Validation binary_cross_entropy = 0.600437
Epoch 271
Validation binary_cross_entropy = 0.583945
Epoch 272
Validation binary_cross_entropy = 0.559249
Epoch 273
Validation binary_cross_entropy = 0.535573
Epoch 274
Loss = 1.7211e-02, PNorm = 43.0418, GNorm = 0.9877, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.523919
Epoch 275
Validation binary_cross_entropy = 0.526731
Epoch 276
Validation binary_cross_entropy = 0.536482
Epoch 277
Validation binary_cross_entropy = 0.550720
Epoch 278
Validation binary_cross_entropy = 0.559411
Epoch 279
Loss = 2.0490e-02, PNorm = 43.0654, GNorm = 0.2871, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.562859
Epoch 280
Validation binary_cross_entropy = 0.534945
Epoch 281
Validation binary_cross_entropy = 0.492286
Epoch 282
Validation binary_cross_entropy = 0.483414
Epoch 283
Validation binary_cross_entropy = 0.485126
Epoch 284
Loss = 1.0827e-01, PNorm = 43.0921, GNorm = 0.8490, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.502910
Epoch 285
Validation binary_cross_entropy = 0.545006
Epoch 286
Validation binary_cross_entropy = 0.590990
Epoch 287
Validation binary_cross_entropy = 0.615093
Epoch 288
Validation binary_cross_entropy = 0.595344
Epoch 289
Loss = 3.4096e-02, PNorm = 43.1169, GNorm = 1.3739, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.548567
Epoch 290
Validation binary_cross_entropy = 0.524504
Epoch 291
Validation binary_cross_entropy = 0.527937
Epoch 292
Validation binary_cross_entropy = 0.528992
Epoch 293
Validation binary_cross_entropy = 0.531367
Epoch 294
Loss = 6.4298e-02, PNorm = 43.1409, GNorm = 0.0847, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.527649
Epoch 295
Validation binary_cross_entropy = 0.538199
Epoch 296
Validation binary_cross_entropy = 0.546830
Epoch 297
Validation binary_cross_entropy = 0.570096
Epoch 298
Validation binary_cross_entropy = 0.588969
Epoch 299
Loss = 2.5044e-02, PNorm = 43.1666, GNorm = 1.0330, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.605671
Model 0 best validation binary_cross_entropy = 0.300029 on epoch 36
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Loading pretrained parameter "ffn.7.weight".
Loading pretrained parameter "ffn.7.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.155086
Ensemble test binary_cross_entropy = 0.155086
10-fold cross validation
	Seed 0 ==> test binary_cross_entropy = 0.159726
	Seed 1 ==> test binary_cross_entropy = 0.150445
	Seed 2 ==> test binary_cross_entropy = 0.150820
	Seed 3 ==> test binary_cross_entropy = 0.129031
	Seed 4 ==> test binary_cross_entropy = 0.137510
	Seed 5 ==> test binary_cross_entropy = 0.140265
	Seed 6 ==> test binary_cross_entropy = 0.151718
	Seed 7 ==> test binary_cross_entropy = 0.136599
	Seed 8 ==> test binary_cross_entropy = 0.136811
	Seed 9 ==> test binary_cross_entropy = 0.155086
Overall test binary_cross_entropy = 0.144801 +/- 0.009476
Elapsed time = 0:04:04
